（）-（4-溴苯基）-2-氰基-3-[3-（2-甲基丙基）-1-苯基-1-吡唑-4-基]丙-2-烯酰胺的晶体结构
Crystal structure of ()--(4-bromo-phen-yl)-2-cyano-3-[3-(2-methyl-prop-yl)-1-phenyl-1-pyrazol-4-yl]prop-2-enamide.
作者信息
Abu-Zaied Mamdouh A, Mohamed-Ezzat Reham A, Elgemeie Galal H, Jones Peter G
机构信息
Green Chemistry Department, Chemical Industries Research Institute, National Research Centre, Dokki, Giza, Egypt.
Chemistry of Natural & Microbial Products Department, Pharmaceutical and Drug Industries Research Institute, National Research Centre, Cairo, Egypt.
出版信息
Acta Crystallogr E Crystallogr Commun. 2024 Apr 23;80(Pt 5):501-505. doi: 10.1107/S2056989024003086. eCollection 2024 Apr 1.
The structure of the title compound, CHBrNO, contains two independent mol-ecules connected by hydrogen bonds of the type N-H⋯N≡C to form a dimer. The configuration at the exocyclic C=C double bond is . The mol-ecules are roughly planar except for the isopropyl groups. There are minor differences in the orientations of these groups and the phenyl rings at N1. The dimers are further linked by 'weak' hydrogen bonds, two each of the types H⋯O=C (H⋯O = 2.50, 2.51 Å) and H⋯Br (H⋯Br = 2.89, 2.91 Å), to form ribbons parallel to the and axes, respectively. The studied crystal was a non-merohedral twin.
标题化合物CHBrNO的结构包含两个通过N-H⋯N≡C型氢键相连的独立分子，形成一个二聚体。环外C=C双键处的构型为 。除异丙基外，分子大致呈平面状。这些基团和N1处的苯环的取向存在微小差异。二聚体通过“弱”氢键进一步连接，分别有两个H⋯O=C（H⋯O = 2.50、2.51 Å）和H⋯Br（H⋯Br = 2.89、2.91 Å）类型的氢键，形成分别平行于 轴和 轴的带状结构。所研究的晶体为非镜像孪晶。
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