二面角
均三甲苯
化学
水合物
丙酮
溶剂
晶体结构
结晶学
氢键
Crystal(编程语言)
戒指(化学)
生物信息学
分子
苯
有机化学
计算机科学
程序设计语言
生物
作者
B. Ravindran Durai Nayagam,S.R. Jebas,P. Selvarathy Grace,Dieter Schollmeyer
标识
DOI:10.1107/s1600536808040233
摘要
In the crystal structure of the title compound, 4C21H22N2O2S2·0.5C3H6O·11.5H2O, there are four crystallographically independent molecules (A, B, C, D) with similar geometries, 11 water molecules and a solvent acetone molecule which is disordered with a water molecule with occupancy factors of 0.5:0.5. The dihedral angles formed by the mesitylene ring with the two pyridyl rings are 82.07 (3) and 78.39 (3)° in molecule A, 86.20 (3) and 82.29 (3)° in molecule B, 81.05 (3) and 76.0 (4)° in molecule C, 86.0 (3) and 80.9 (3)° in moleule D. The two pyridyl rings form dihedral angles of 41.17 (4), 64.01 (3), 81.9 (3) and 82.25 (3)° in molecules A, B, C and D, respectively. The crystal structure is stabilized by intermolecular O—H⋯O hydrogen bonds and possible weak C—H⋯π interactions. Some short intramolecular S⋯O contacts are apparent [2.684 (4)–2.702 (4) Å].
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