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6-[(2-Methylphenyl)sulfanyl]-5-propylpyrimidine-\ud 2,4(1H,3H)-dione

机译:6-[(2-甲基苯基)硫烷基] -5-丙基嘧啶-\ ud 2,4(1H,3H)-二酮

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摘要

In the title pyrimidine-2,4-dione derivative, C14H16N2O2S, the dihedral angle between the six-membered rings is 77.81 (10)°. The molecule is twisted about the Cp—S (p = pyrimidine) bond, with a C—S—C—N torsion angle of -59.01 (17)°. An intramolecular C—H...S hydrogen bond generates an S(5) ring motif. In the crystal, bifurcated acceptor N—H...O and C—H...O hydrogen bonds generate inversion-related dimers incorporating R2 1(9) and R2/2(8) loops. These dimers are connected into a chain extending along the a-axis direction by a second pair of inversion-related N—H...O hydrogen bonds, forming another R2/2(8) loop. The crystal structure is further stabilized by weak intermolecular C—H...n interactions, generating a three-dimensional network.
机译:在标题嘧啶-2,4-二酮衍生物C14H16N2O2S中,六元环之间的二面角为77.81(10)°。分子绕Cp-S(p =嘧啶)键扭曲,CS-C-N扭转角为-59.01(17)°。分子内CH ... S氢键生成一个S(5)环基序。在晶体中,分叉的受体N-H ... O和C-H ... O氢键生成结合了R2 1(9)和R2 / 2(8)环的反转相关二聚体。这些二聚体通过第二对与反转相关的NH-O氢键连接成沿a轴方向延伸的链,从而形成另一个R2 / 2(8)环。晶体结构通过弱的CH-H ... n分子间相互作用进一步稳定,从而生成三维网络。

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