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您现在的位置：首页>美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications

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  • 1.

    【2hr】A new, deep quinoxaline-based cavitand receptor for the complexation of benzene

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    机译 一种新型的基于深喹喔啉的cavitand受体，用于苯的络合
    摘要：We report the synthesis of a new macrocyclic receptor, namely 2,8,14,20-tetra­hexyl-4,24:6,10:12,16:18,22-O,O′-tetra­kis­[2,3-di­hydro-[1,4]dioxino[2,3-g]quinoxalin-7,8-di­yl]resorcin[4]arene, DeepQxCav, obtained by the addition of ethyl­ene glycol di­tosyl­ate to an octa­hydroxy quinoxaline cavitand. A 1:1 supra­molecular complex of this cavitand with benzene has been obtained and analysed through X-ray diffraction analysis. The complex, of general formula C92H88O16N8·C6H6, crystallizes in the space group C2/c, with the cavitand host located about a twofold rotation axis. The benzene guest, which is held inside the cavity by C—H⋯π inter­actions and dispersion forces, is disordered over two equivalent sites, one in a general position and one lying on a twofold axis. The crystal structure features C—H⋯O hydrogen bonds and C—H⋯π inter­actions involving the alkyl chains, the aromatic rings, and the O atoms of the dioxane moiety of the resorcinarene scaffold. The crystal studied was refined as a two-component twin.
  • 2.

    【2hr】Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (E)-N′-(2-bromo­benzyl­idene)-4-methylbenzohydrazide

    包量

    机译 （E）-N'-（2-溴­苄叉叉基）-4-甲基苯并肼的合成，X射线晶体结构，Hirshfeld表面分析和DFT研究
    摘要：The title mol­ecule, C15H13BrN2O, displays a trans configuration with respect to the C=N double bond. The dihedral angle between the bromo- and methyl-substituted benzene rings is 16.1 (3)°. In the crystal, mol­ecules are connected by N—H⋯O and weak C—H⋯O hydrogen bonds, forming R 2 1(6) ring motifs and generating chains along the a–axis direction. The optimized structure generated theoretically via density functional theory (DFT) using standard B3LYP functional and 6–311 G(d,p) basis-set calculations renders good support to the experimental data. The HOMO–LUMO behaviour was elucidated to determine the energy gap. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis.
  • 3.

    【2hr】Crystal structure of a new 2,6-bis­(imino)­pyridine derivative: (1E,1′E)-1,1′-(pyridine-2,6-di­yl)bis­[N-(4-chloro­phen­yl)ethan-1-imine]

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    机译 新的2,6-双（亚氨基）吡啶衍生物的晶体结构：（1E，1'E）-1,1'-（吡啶-2,6-二基）双[N-（4-氯苯基）乙-1 -亚胺]
    摘要：The asymmetric unit of the title compound, C21H17Cl2N3, contains two crystallographically independent mol­ecules (A and B). Both mol­ecules have E configurations for both imine double bonds with regard to the aryl and pyridine groups. The conformations of the two mol­ecules differ with the 4-chloro­phenyl rings being inclined to the central pyridine ring by 77.64 (6) and 86.18 (6)° in mol­ecule A, and 80.02 (5) and 43.41 (6)° in mol­ecule B. In the crystal, mol­ecules are linked by a number of C—H⋯π inter­actions, forming layers parallel to the bc plane.
  • 4.

    【2hr】Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohydrate at 100 K

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    机译 自然型双萜类Pulcherrimin C一水合物在100 K下的晶体结构，Hirshfeld表面分析和静电势研究
    摘要：The title cassane-type diterpenoid known as pulcherrimin C, C34H36O8·H2O, systematic name 5,6-bis­(benzo­yloxy)-4a-hy­droxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodeca­hydro­phenanthro[3,2-b]furan-4-carb­oxy­lic acid monohydrate, was isolated as a monohydrate from the medicinally important plant Caesalpinia pulcherrima, found in the tropical regions of south and south-east Asia. The mol­ecule is composed of three trans-fused six-membered rings having chair, chair and half-chair conformations, and a five-membered planar furan ring. In the crystal, O—H⋯O hydrogen bonds link mol­ecules into chains parallel to the b axis. Weak C—H⋯π inter­actions are also observed. Hirshfeld surface analysis indicates that the contribution of O⋯H inter­actions towards the total generated Hirshfeld surface is 21.5%.
  • 5.

    【2hr】Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro­phen­yl)-1-(2,5-di­chloro­thio­phen-3-yl)prop-2-en-1-one

    包量

    机译 （E）-3-（2-氯代苯基）-1-（2,5-二氯代噻吩-3-基）丙-2-烯-1-酮的晶体结构和Hirshfeld表面分析
    摘要：The mol­ecular structure of the title compound, C13H7Cl3OS, consists of a 2,5- di­chloro­thio­phene ring and a 2-chloro­phenyl ring linked via a prop-2-en-1-one spacer. The dihedral angle between the 2,5-di­chloro­thio­phene and 2-chloro­phenyl rings is 9.69 (12)°. The mol­ecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The mol­ecular conformation is stabilized by two intra­molecular C—H⋯Cl contacts and one intra­molecular C—H⋯O contact, forming S(5)S(5)S(6) ring motifs. In the crystal, the mol­ecules are linked along the a-axis direction through van der Waals forces and along the b axis by face-to-face π-stacking between the thio­phene rings and between the benzene rings of neighbouring mol­ecules, forming corrugated sheets lying parallel to the bc plane. The inter­molecular inter­actions in the crystal packing were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are Cl⋯H/ H⋯Cl (28.6%), followed by C⋯H/H⋯C (11.9%), C⋯C (11.1%), H⋯H (11.0%), Cl⋯Cl (8.1%), O⋯H/H⋯O (8.0%) and S⋯H/H⋯S (6.6%).
  • 6.

    【2hr】The crystal structure of 1-(2-iodo­benzo­yl)-4-(pyrimidin-2-yl)piperazine: a three-dimensional hydrogen-bonded framework, augmented by π–π stacking inter­actions and I⋯N halogen bonds

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    机译 1-（2-碘­苯并­基）-4-（嘧啶-2-基）哌嗪的晶体结构：三维氢键骨架，并通过π-π堆积相互作用和I⋯N卤素键增强
    摘要：In 1-(2-iodo­benzo­yl)-4-(pyrimidin-2-yl)piperazine, C15H15IN4O, the central piperazine ring adopts an almost perfect chair conformation with the pyrimidine substituent in an equatorial site. The planar amide unit makes a dihedral angle of 80.44 (7)° with the phenyl ring. A combination of C—H⋯O and C—H⋯π(arene) hydrogen bonds links the mol­ecules into a complex three-dimensional network structure, augmented by a π–π stacking inter­action and an I⋯N halogen bond, all involving different pairs of inversion-related mol­ecules. Comparisons are made with the structures of a number of related compounds.
  • 7.

    【2hr】Crystal structure and Hirshfeld surface analysis of poly[[di-μ3-glycine-lithium] perchlorate]

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    机译 聚[[di-μ3-甘氨酸-锂]高氯酸盐]的晶体结构和Hirshfeld表面分析
    摘要：In the title salt, {[Li(C2H5NO2)2]ClO4}n, the Li+ cation is coordinated by four carboxyl­ate oxygen atoms of the glycine mol­ecules with a distorted tetra­hedral geometry. The glycine exists in a zwitterionic form with protonated amino and deprotonated carboxyl­ate groups. In the crystalline state, the title salt is primarily stabilized by inter­molecular N—H⋯O and Cα—H⋯O inter­actions which inter­connect various units. Hirshfeld surface analysis indicates that the inter­molecular H⋯O/O⋯H inter­actions are the most important contributors to the crystal packing.
  • 8.

    【2hr】Redetermination of the crystal structure of tetra­lithium octa­fluorido­zirconate(IV), Li4ZrF8, from single-crystal X-ray data

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    机译 从单晶X射线数据重新确定八氟化氟锂四锆石（IV）Li4ZrF8的晶体结构
    摘要：Presented herein is the crystal-structure redetermination of Li4ZrF8 from single-crystal X-ray data. Alkali zirconium fluorides are important in nuclear-relevant technologies, and zirconium is commonly employed as an analogue for tetra­valent f-block elements. The previous structure report of this species is based on powder X-ray data [Dugat et al. (1995). J. Solid State Chem. 120, 187–196] but there has never been a refined structure model from single-crystal data. The octa­fluorido­zirconate moieties are held together by electrostatic attraction to lithium ions without sharing of fluoride sites between zirconium(IV) ions.
  • 9.

    【2hr】Crystal structure of tris­(2,2′-bi­pyridine)­cobalt(II) bis­(1,1,3,3-tetra­cyano-2-eth­oxy­propenide)

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    机译 三­（2,2'-联吡啶）­钴（II）双­（1,1,3,3-四氰基-2-乙氧基­丙啶）的晶体结构
    摘要：In the title compound, [Co(C10H8N2)3](C9H5N4O)2, the tris­(2,2′-bi­pyridine)­cobalt(II) dication lies across a twofold rotation axes in the space group C2/c. The N atoms of the three bi­pyridine ligands form a distorted octa­hedron around the cobalt ion. All the N atoms of the polynitrile 1,1,3,3-tetra­cyano-2-eth­oxy­propenide anions participate in C—H⋯N hydrogen bonds ensuring crystal cohesion and forming a three-dimensional structure. The structure is further stabilized by C—H⋯π(cation) and anion⋯π(cation) inter­actions.
  • 10.

    【2hr】Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromo­phen­yl)-3-(4-fluoro­phen­yl)prop-2-en-1-one

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    机译 （2E）-1-（3-溴苯甲酰基）-3-（4-氟苯甲酰基）丙-2-烯-1-酮的晶体结构和Hirshfeld表面分析
    摘要：In the title compound, C15H10BrFO, the mol­ecular structure consists of a 3-bromo­phenyl ring and a 4-fluoro­phenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90 (15)°. The mol­ecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, mol­ecules are linked by C—H⋯π inter­actions between the bromo­phenyl and fluoro­phenyl rings of mol­ecules, resulting in a two-dimensional layered structure parallel to the ab plane. The mol­ecular packing is stabilized by weak Br⋯H and F⋯H contacts, one of which is on the one side of each layer, and the second is on the other. The inter­molecular inter­actions in the crystal packing were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are Cl⋯H/H⋯Cl (20.8%), followed by C⋯H/H⋯C (31.1%), H⋯H (21.7%), Br⋯H/H⋯Br (14.2%), F⋯H/H⋯F (9.8%), O⋯H/H⋯O (9.7%).
  • 11.

    【2hr】Crystal structure of {2-methyl-2-[(pyridin-2-yl­meth­yl)amino]­propan-1-ol-κ3N,N′,O}bis­(nitrato-κO)copper(II) from synchrotron data

    包量

    机译 {2-甲基-2-[（吡啶-2-基­甲基­基）氨基] ­丙烷-1-醇-κ3的晶体结构来自同步加速器数据的N，N'，O} bis­（nitrato-κO）copper（II）
    摘要：The title compound, [Cu(NO3)2(C10H16N2O)], has been synthesized and characterized by synchrotron single-crystal diffraction at 100 K. The CuII ion has a distorted square-pyramidal coordination geometry with two N and one O atoms of the C10H16N2O ligand and one nitrate anion in the equatorial plane and another nitrate anion at the axial position. The equatorial Cu—N and Cu—O bond lengths are in the range 1.9608 (14)–2.0861 (15) Å, which are shorter than the axial Cu—Onitrate bond length [2.1259 (16) Å]. In the crystal, mol­ecules are linked via inter­molecular N—H⋯O and O—H⋯O hydrogen bonds, forming a sheet structure parallel to the bc plane. The sheets are further linked through a face-to-face π–π inter­action [centroid–centroid distance = 3.994 (1) Å]. Weak inter­molecular C—H⋯O inter­actions are also observed in the sheet and between adjacent sheets.
  • 12.

    【2hr】Crystal structure and Hirshfeld surface analysis of N-{2-[(E)-(4-methyl­benzyl­idene)amino]­phen­yl}-2-(5-methyl-1-H-pyrazol-3-yl)acetamide hemihydrate

    包量

    机译 N- {2-[（E）-（4-甲基­苄叉基）氨基] ­苯甲酰基} -2-（5-甲基-1-H-吡唑-3-基）乙酰胺半水合物的晶体结构和Hirshfeld表面分析
    摘要：The asymmetric unit of the title compound, C20H20N4O·0.5H2O, contains two independent organic mol­ecules (1 and 2) and a water mol­ecule of crystallization. The two mol­ecules differ primarily in the dihedral angles between the aromatic rings, which are 7.79 (7) and 29.89 (7)° in mol­ecules 1 and 2, respectively. In each mol­ecule there is intra­molecular C—H⋯O hydrogen bond forming an S(6) ring motif. In mol­ecule 1 there is an intra­molecular N—H⋯π(pyrazole) inter­action and an intra­molecular C—H⋯π(pyrazole) inter­action present. Mol­ecule 1 is linked to mol­ecule 2 by a C—H⋯π(benzene ring) inter­action. An intra­molecular N—H⋯N hydrogen bond and an intra­molecular C—H⋯N hydrogen bond are also present in mol­ecule 2. In the crystal, the three components are linked by Owater—H⋯N, N—H⋯Owater and N—H⋯N hydrogen bonds, forming chains along the [100] direction. The chains are linked by C—H⋯O and C—H⋯N hydrogen bonds, forming layers parallel to the ab plane. Finally, the layers are linked by C—H⋯π inter­actions, forming a three-dimensional structure.
  • 13.

    【2hr】Crystal structure of 4-[(2-hy­droxy-3-meth­oxy­benz­yl)amino]­benzoic acid hemihydrate

    包量

    机译 4-[（（2-羟基-3--3-甲基氧基苯甲酰基）氨基] ­苯甲酸半水合物的晶体结构
    摘要：In the crystal of the title vanilline derivative, 2C15H15NO4·H2O, the secondary amine mol­ecule is accompanied by half equivalent of water. The mol­ecule is non-planar, with torsion angle Car­yl—CH2—NH—Car­yl of −83.9 (2)°. In the crystal, the system of O—H⋯O hydrogen bonds, including bridging water mol­ecules residing on crystallographic twofold axes, results in a two-dimensional layered structure. Within the layers, there are also weak N—H⋯π inter­actions involving the vanilline benzene ring.
  • 14.

    【2hr】Crystal structure of 2-[(2E)-2-methyl-3-phenyl­prop-2-en-1-yl­idene]-N-phenyl­hydrazinecarboxamide

    包量

    机译 2-[（（2E）-2-甲基-3-苯基­丙-2-烯-1-基亚叉基] -N-苯基­肼甲酰胺的晶体结构
    摘要：The title compound, C17H17N3O, crystallizes with two independent mol­ecules in the asymmetric unit. The semicarbazone moieties of these independent mol­ecules (I and II) are essentially planar [maximum deviation of 0.042 (1) Å in mol­ecule I and 0.041 (1) Å in mol­ecule II], with the terminal phenyl rings twisted away from the mean plane of the semicarbazone moiety, making dihedral angles of 60.26 (8) and 28.76 (9)° in mol­ecule I and 31.07 (9) and 35.45 (8)° in mol­ecule II. The mol­ecules both exhibit an E configuration with respect to the C=C and azomethine C=N bonds. In the crystal, two classical N—H⋯O hydrogen-bonding inter­actions are present between the two mol­ecules, forming a centrosymmetric dimer, while a weak C—H⋯O non-classical hydrogen-bonding inter­action, with a donor–acceptor distance of 3.476 (2) Å, inter­connects two neighbouring centrosymmetric dimers to form a cage-like structure. These cage structures are inter­connected by weak C—H⋯π inter­actions with an H⋯π distance of 2.790 Å, forming supra­molecular chains along the c-axis direction.
  • 15.

    【2hr】Hydrogen-bonded mol­ecular salts of reduced benzo­thia­zole derivatives with carboxyl­ates: a robust [... formula ...](8) supra­molecular motif (even when disordered)

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    机译 还原的苯并噻二唑衍生物与羧酸盐的氢键分子盐：稳健的[... ...（8）式超分子基序（即使无序）
    摘要：The syntheses and structures of five mol­ecular salts of protonated 4,4,7,7-tetra­methyl-3a,5,6,7a-tetra­hydro­benzo­thia­zol-2-yl­amine (C11H19N2S+) with different deprotonated carb­oxy­lic acids (4-methyl­benzoic acid, 4-bromo­benzoic acid, 3,5-di­nitro­benzoic acid, fumaric acid and succinic acid) are reported, namely 2-amino-4,4,7,7-tetra­methyl-4,5,6,7-tetra­hydro-1,3-benzo­thia­zol-3-ium 4-methyl­benzoate, C11H19N2S+·C8H7O2 −, (I), 2-amino-4,4,7,7-tetra­methyl-4,5,6,7-tetra­hydro-1,3-benzo­thia­zol-3-ium 4-bromo­benzoate, C11H19N2S+·C7H4BrO2 −, (II), 2-amino-4,4,7,7-tetra­methyl-4,5,6,7-tetra­hydro-1,3-benzo­thia­zol-3-ium 3,5-di­nitro­benzoate, C11H19N2S+·C7H3N2O6 −, (III), bis­(2-amino-4,4,7,7-tetra­methyl-4,5,6,7-tetra­hydro-1,3-benzo­thia­zol-3-ium) fumarate, 2C11H19N2S+·C4H2O4 2−,(IV), and the 1:1 co-crystal of bis­(2-amino-4,4,7,7-tetra­methyl-4,5,6,7-tetra­hydro-1,3-benzo­thia­zol-3-ium) succinate and 2-amino-4,4,7,7-tetra­methyl-4,5,6,7-tetra­hydro-1,3-benzo­thia­zol-3-ium hydrogen succin­ate 4,4,7,7-tetra­methyl-3a,5,6,7a-tetra­hydro­benzo­thia­zol-2-yl­amine, 1.5C11H19N2S+·0.5C4H4O4 2−·0.5C4H5O4 −. 0.5C11H18N2S, (V). In every case, the cation protonation occurs at the N atom of the thia­zole ring and the six-membered ring adopts a half-chair conformation (in some cases, the deviating methyl­ene groups are disordered over two sets of sites). The C—N bond lengths of the nominal –NH+=C—NH2 fragment of the cation are indistinguishable, indicating a significant contribution of the –NH—C=N+H2 resonance form to the structure. The packing for (I)–(V) features a robust local R 2 2(8) loop motif in which the cation forms two near-linear N—H⋯O hydrogen bonds from the N+—H group and syn H atom of the amine group to the carboxyl­ate group of an adjacent anion [(V) shows disorder of one of these bonds over N—H⋯O and N⋯H—O contributors but the same R 2 2(8) loop results for both disorder components]. The anti H atom of the –NH2 group also forms an N—H⋯O hydrogen bond, which results in [001] chains in (I) and (II), isolated centrosymmetric tetra­mers in (III) and [100] chains in (IV) and (V). Hirshfeld fingerprint plots and contact percentages for the different types of contacts of the cations are discussed.
  • 16.

    【2hr】An unsymmetrical dinuclear scandium complex comprising salophen ligands [H2salophen = N,N′-bis­(salicyl­idene)-1,2-phenyl­enedi­amine]

    包量

    机译 包含Salophen配体的非对称双核scan络合物[H2salophen = N，N'-双­（水杨基亚叉基）-1,2-苯基­二胺]
    摘要：Treatment of scandium nitrate tetra­hydrate with the tetra­dentate ligand H2salophen [N,N′-bis­(salicyl­idene)-1,2-phenyl­enedi­amine] afforded the yellow dinuclear complex Sc(NO3)2(μ-salophen)Sc(salophen)(EtOH) or [Sc2(C20H14N2O2)2(NO3)2(C2H6O)] (systematic name: (ethanol-κO)bis­(nitrato-κ2 O,O′){μ-2,2′-[1,2-phenyl­enebis(nitrilo­methanylyl­idene)]diphenolato-κ4 N,N′,O,O′:κ2 O,O′}{2,2′-[1,2-phenyl­enebis(nitrilo­methanylyl­idene)]diphenolato-κ4 O,N,N′,O′}discandium). In this compound, one salophen ligand displays a bridging coordination via the two oxygen atoms, while the other salophen ligand is attached to only one Sc center. This arrangement is stabilized by a hydrogen-bonded EtOH co-ligand, and by π–π stacking inter­actions between the two salophen ligands.
  • 17.

    【2hr】Crystal structures of [IrCl2(NHCHPh)((dppm)(C(N2dppm))-κ3P,C,P′)]Cl·5.5MeCN and [IrI(NHCHPh)(((dppm)C(N2))-κ2P,C)(dppm-κ2P,P′)]I(I3)·0.5I2·MeOH·0.5CH2Cl2: triazene fragmentation in a PCN pincer iridium complex

    包量

    机译 [IrCl2（NHCHPh）（（dppm）（C（N2dppm））-κ3的晶体结构P，C，P'）] Cl·5.5MeCN和[IrI（NHCHPh）（（（dppm）C（N2））-κ2P，C）（dppm-κ2的P，P'）] I（I3）·0.5I2·MeOH·0.5CH2Cl2：PCN钳制铱络合物中的三氮烯裂解
    摘要：The structure of [IrCl2(C58H51N3P4)]Cl·5.5CH3CN or [IrCl2(NHCHPh)(((dppm)C(N2dppm))-κ3P,C,P)]Cl·5.5CH3CN [3, dppm = bis­(di­phenyl­phos­phino)methane; systematic name: di­chlorido(1,1,3,3,7,7,9,9-octa­phenyl-4,5-di­aza-1,3λ5,7λ4,9-tetra­phosphanona-3,5-dien-6-yl-κ2 P 1,P 9)­(phenyl­methanimine-κN)iridium(III) chloride aceto­nitrile hemihendeca­solvate], resulting from an oxygen-mediated cleavage of a triazeneyl­idene­phospho­rane ligand producing a diazo­methyl­ene­phospho­rane and a nitrene moiety, which in turn rearrange via a Staudinger reaction and a 1,2-hydride shift to the first title complex, involves a six-coordinate IrIII complex cation coordinated by a facial PCP pincer ligand, a benzaldimine and two chlorido ligands. The pincer system features a five- and a seven-membered ring, with the central divalent carbon of the PCP pincer ligand being connected to a phosphine and a diazo­phospho­rane. The chlorido ligands are positioned trans to the central carbon atom and to the phospho­rus donor of the seven-membered ring of the pincer system, respectively. A chloride ion serves as counter-ion for the monocationic complex. The structure of [IrI(C26H22N2P2)(C26H22P2)(C6H7N)]I(I3)·0.5I2·CH3OH·0.5CH2Cl2 or [IrI(NHCHPh)((dppm)C(N2)-κ2P,C)(dppm-κ2P,P′)]I(I3)·0.5I2·CH3OH·0.5CH2Cl2 {4, systematic name: (4-diazo-1,1,3,3,-tetra­phenyl-1,3λ4-diphosphabutan-4-yl-κP 1)iodido[methyl­enebis(di­phenyl­phosphine)-κ2 P,P′](phenyl­methanimine-κN)iridium(III) iodide–triiodide–di­chloro­methane–iodine–methanol (2/2/1/1/2)}, accessed via treatment of the triazeneyl­idene­phospho­rane complex [Ir((BnN3)C(dppm)-κ3P,C,N)(dppm-κ2P,P′)]Cl with hydro­iodic acid, consists of a dicationic six-coordinate IrIII complex, coordinated by a bidentate diazo­methyl­ene­phospho­rane, a benzaldimine, a chelating dppm moiety and an iodido ligand. The phospho­rus atoms of the chelating dppm are trans to the central carbon atom of the diazo­methyl­ene­phospho­rane and the iodide ligand, respectively. Both an iodide and a triiodide moiety function as counter-ions. The aceto­nitrile solvent mol­ecules in 3 are severely disordered in position and occupation. In 4, the I3 − anion is positionally disordered (ratio roughly 1:1), as is the I− anion with a ratio of 9:1. The di­chloro­methane solvent mol­ecule lies near a twofold rotation axis (disorder) and was refined with an occupancy of 0.5. Another disorder occurs for the solvent methanol with a 1:1 ratio.
  • 18.

    【2hr】Crystal structure of (1,3-thia­zole-2-carboxyl­ato-κN)(1,3-thia­zole-2-carb­oxy­lic acid-κN)silver(I)

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    机译 （1,3-噻唑-2-羧基­-κN）（1,3-噻唑-2-羰基氧­酸-κN）银的晶体结构（I）
    摘要：The linear two-coordinate silver (I) complex [Ag(C4H2NO2S)(C4H3NO2S)] or [Ag(2-Htza)(2-tza)] is reported (2-Htza = 1,3-thia­zole-2-carb­oxy­lic acid). The AgI ion is coordinated by two heterocyclic N atoms from two ligands in a linear configuration, forming a discrete coordination complex. There is an O—H⋯O hydrogen bond between 2-tza− and 2tzaH of adjacent complexes. The hydrogen atom is shared between the two oxygen atoms. This inter­action produces a hydrogen-bonded tape parallel to the [110] direction, which is augmented through inter­molecular C—H⋯O hydrogen-bonding inter­actions between the bound thia­zole groups. There is a further rather long Ag⋯O inter­action [2.8401 (13) Å, compared with a mean of 2.54 (11) Å for 23 structures in the CSD] that assembles these tapes into columns, between which there are C—H⋯π inter­actions, leading to the formation of a three-dimensional supra­molecular architecture.
  • 19.

    【2hr】Crystal structure of 7′-(4-chloro­phen­yl)-2′′-(4-meth­oxy­phen­yl)-7′,7a’,7′′,8′′-tetra­hydro-1′H,3′H,5′′H-di­spiro­[indoline-3,5′-pyrrolo­[1,2-c]thia­zole-6′,6′′-quinoline]-2,5′′-dione and an unknown solvent

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    机译 7′-（4-氯苯基）-2′′-（4-甲氧基苯基）-7′，7a′，7′，8′′-四氢-1′H，3′H，5′′H的晶体结构-dispiro [二氢吲哚-3,5'-吡咯并[1,2-c]噻唑-6'，6''-喹啉] -2,5''-二酮和未知溶剂
    摘要：The asymmetric unit of the title compound, C34H28ClN3O3S, contains two independent mol­ecules (A and B). They differ essentially in the orientation of the 4-meth­oxy­phenyl ring with respect to the pyridine ring of the quinoline moiety; this dihedral angle is 37.01 (18)° in mol­ecule A but only 7.06 (17)° in mol­ecule B. In both mol­ecules, the cyclo­hexa­none ring of the iso­quinoline unit has a half-chair conformation. In the pyrrolo­thia­zole ring system, the pyrrolo ring in mol­ecule A has a twisted conformation on the N—C fused bond and an envelope conformation in mol­ecule B with the N atom as the flap. The thia­zole rings of both mol­ecules have twisted conformations on the N—C fused bond. In the crystal, the A mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif. These dimers are linked to the B mol­ecules by an N—H⋯N hydrogen bond and a series of C—H⋯O hydrogen bonds, forming layers lying parallel to the (101) plane. The layers are linked by C—H⋯π inter­actions and offset π–π inter­actions [inter­centroid distance = 3.427 (1) Å], forming a supra­molecular framework. The contribution to the scattering from a region of highly disordered solvent mol­ecules was removed with the SQUEEZE routine in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. The solvent formula mass and unit-cell characteristics were not taken into account during refinement.
  • 20.

    【2hr】The crystal structures of benzyl­ammonium phenyl­acetate and its hydrate

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    机译 苯基­乙酸苄基铵盐的晶体结构及其水合物
    • 作者：David HessPeter Mayer
    • 刊名：Acta Crystallographica Section E: Crystallographic Communications
    • 2019年第Pt 2期
    摘要：The title compounds benzyl­ammonium phenyl­acetate, C7H10N+·C8H7O2 − (1), and its monohydrate, C7H10N+·C8H7O2 −·H2O (2), can be obtained by evaporating methano­lic solutions containing equimolar amounts of benzyl­amine and phenyl­acetic acid in the absence and presence of water, respectively. N—H⋯O hydrogen bonds in the crystal structure of 1 lead to the formation of hydro­philic channels running along the b-axis direction. The hydrogen-bonding system is best described by fused R 3 4(10) ring patterns, often observed in ammonium carboxyl­ate salts. In 2, the presence of the crystal water leads to the formation of a two-dimensional hydrogen-bonding network. The benzyl moieties in 1 and 2 form hydro­phobic layers in the crystal structures with the aromatic rings adopting edge-to-face arrangements.
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