首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >Crystal structures of methyl 3-phenyl-45-di­hydro-1H3H-benzo45imidazo21-c14oxazepine-4-carboxyl­ate and methyl 1-methyl-3-phenyl-45-di­hydro-1H3H-benzo45imidazo21-c14oxazepine-4-carboxyl­ate
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Crystal structures of methyl 3-phenyl-45-di­hydro-1H3H-benzo45imidazo21-c14oxazepine-4-carboxyl­ate and methyl 1-methyl-3-phenyl-45-di­hydro-1H3H-benzo45imidazo21-c14oxazepine-4-carboxyl­ate

机译:3-苯基-45-二氢-1H3H-苯并45咪唑并21-c 14氧杂氮杂-4-羧酸甲酯和1-甲基-3-甲基甲酯的晶体结构苯基-45-二氢-1H3H-苯并45咪唑21-c 14氧杂a-4-羧酸酯

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摘要

The title compounds, C19H18N2O3, (I), and C20H20N2O3, (II), differ only by a methyl substituent on the seven-membered oxazepine ring in (II). In both compounds, these rings have a twist-chair conformation. The phenyl ring makes a dihedral angle of 73.42 (10)° with the benzimidazole ring system mean plane (r.m.s. deviation = 0.015 Å) in (I) and 83.07 (7)° in (II) (r.m.s. deviation = 0.026 Å). The methyl carboxyl­ate groups are planar to within 0.031 (2) in (I) and 0.003 (2) Å in (II). They are inclined to the phenyl and benzimidazole ring system by 33.78 (16) and 87.56 (14)°, respectively, in (I) and by 53.04 (12) and 60.22 (11)°, respectively, in (II). In the crystal of (I), mol­ecules stack in a herringbone fashion and are linked by C—H⋯O hydrogen bonds, forming chains along [100]. In the crystal of (II), there are no significant inter­molecular inter­actions present.
机译:标题化合物C19H18N2O3(I)和C20H20N2O3(II)的区别仅在于(II)中七元奥氮平环上的甲基取代基。在这两种化合物中,这些环均具有转椅构象。苯环与苯并咪唑环系统的平均平面的二面角为73.42(10)°(I)中的苯丙咪唑环系平均平面(r.m.s.偏差= 0.015Å),(II)中的苯环与苯并咪唑环系的平均平面成83.07(7)°(r.m.s.偏差= 0.026Å)。羧酸甲酯基是平面的,在(I)中为0.031(2),在(II)中为0.003(2)。它们在(I)中分别相对于苯基和苯并咪唑环体系倾斜33.78(16)°和在(II)中倾斜53.04 and(12)和60.22(11)°。在(I)的晶体中,分子以人字形堆积,并通过CHOH氢键连接,沿着[100]形成链。在(II)的晶体中,不存在明显的分子间相互作用。

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