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四 - {2,4 - 双 - [(1 - 氧代 - 2 - 吡啶基) - 硫烷基 - 甲基]均三甲苯}丙酮半溶剂合物11.5水合物

Tetra-kis{2,4-bis-[(1-oxo-2-pyridyl)-sulfanyl-methyl]mesitylene} acetone hemisolvate 11.5-hydrate.

作者信息

Ravindran Durai Nayagam B, Jebas Samuel Robinson, Selvarathy Grace P, Schollmeyer Dieter

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Dec 17;65(Pt 1):o129-30. doi: 10.1107/S1600536808040233.

Abstract

In the crystal structure of the title compound, 4C(21)H(22)N(2)O(2)S(2)·0.5C(3)H(6)O·11.5H(2)O, there are four crystallographically independent mol-ecules (A, B, C, D) with similar geometries, 11 water mol-ecules and a solvent acetone mol-ecule which is disordered with a water mol-ecule 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 mol-ecule A, 86.20 (3) and 82.29 (3)° in mol-ecule B, 81.05 (3) and 76.0 (4)° in mol-ecule 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 mol-ecules A, B, C and D, respectively. The crystal structure is stabilized by inter-molecular O-H⋯O hydrogen bonds and possible weak C-H⋯π inter-actions. Some short intra-molecular S⋯O contacts are apparent [2.684 (4)-2.702 (4) Å].

摘要

在标题化合物4C(21)H(22)N(2)O(2)S(2)·0.5C(3)H(6)O·11.5H(2)O的晶体结构中,存在四个晶体学独立分子(A、B、C、D),它们具有相似的几何构型,11个水分子和一个溶剂丙酮分子,该丙酮分子与一个水分子无序排列,占据因子为0.5:0.5。在分子A中,均三甲苯环与两个吡啶环形成的二面角分别为82.07 (3)°和78.39 (3)°;在分子B中为86.20 (3)°和82.29 (3)°;在分子C中为81.05 (3)°和76.0 (4)°;在分子D中为86.0 (3)°和80.9 (3)°。在分子A、B、C和D中,两个吡啶环分别形成的二面角为41.17 (4)°、64.01 (3)°、81.9 (3)°和82.25 (3)°。晶体结构通过分子间O—H⋯O氢键和可能的弱C—H⋯π相互作用得以稳定。一些短的分子内S⋯O接触明显[2.684 (4) - 2.702 (4) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ac5c/2968049/937ed67113f2/e-65-0o129-fig1.jpg

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