2-氧代-2-色烯-3-基 4-氯苯甲酸酯的晶体结构及 Hirshfeld 表面分析
Crystal structure of 2-oxo-2-chromen-3-yl 4-chloro-benzoate and Hirshfeld surface analysis.
作者信息
Ziki Eric, Sosso Siaka, Mansilla-Koblavi Frédérica, Djandé Abdoulaye, Kakou-Yao Rita
机构信息
Laboratoire de Cristallographie et Physique Moléculaire, UFR SSMT, Université Félix Houphouët Boigny de Cocody 22 BP 582 Abidjan 22, Côte d'Ivoire.
Laboratoire de Chimie Moléculaire et Matériaux, Equipe de Chimie Organique et Phytochimie, Université Ouaga I Pr Joseph KI-ZERBO 03 BP 7021 Ouagadougou 03, Burkina Faso.
出版信息
Acta Crystallogr E Crystallogr Commun. 2017 Jan 1;73(Pt 1):45-47. doi: 10.1107/S2056989016019538.
In the title compound, CHClO the dihedral angle between the coumarin ring system [maximum deviation = 0.023 (1) Å] and the benzene ring is 73.95 (8)°. In the crystal, π-π inter-actions link the dimers into a three-dimensional framework. A quantum chemical calculation is in generally good agreement with the observed structure, although the calculated dihedral angle between the ring systems (85.7%) is somewhat larger than the observed value [73.95 (8)°]. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.
在标题化合物CHClO中，香豆素环系[最大偏差 = 0.023 (1) Å]与苯环之间的二面角为73.95 (8)°。在晶体中，π-π相互作用将二聚体连接成三维框架。量子化学计算结果与观测结构总体上吻合良好，尽管计算得到的环系间二面角（85.7%）略大于观测值[73.95 (8)°]。 Hirshfeld表面分析已用于确认和量化超分子相互作用。
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