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7'-苯基-5',6',7',7a'-四氢-二吡咯并[茚满-2,5'-吡咯并[1,2-c][1,3]噻唑-6',2''-茚满]-1,3,1''-三酮

7'-Phenyl-5',6',7',7a'-tetra-hydro-dipiro[indan-2,5'-pyrrolo-[1,2-c][1,3]thia-zole-6',2''-indan]-1,3,1''-trione.

作者信息

Wei Ang Chee, Ali Mohamed Ashraf, Choon Tan Soo, Quah Ching Kheng, Fun Hoong-Kun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):o3218-9. doi: 10.1107/S1600536811046174. Epub 2011 Nov 5.

DOI:10.1107/S1600536811046174
PMID:22199734
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3238881/
Abstract

The asymmetric unit of the title compound, C(28)H(21)NO(3)S, contains two mol-ecules with similar geometries. The thia-zolidine rings adopt half-chair conformations while the pyrrolidine and the diketo-substituted five-membered carbocyclic rings are in envelope conformations with the spiro C atoms at the flaps. In one mol-ecule, the phenyl ring forms dihedral angles of 57.76 (12) and 71.79 (12)° with the fused benzene rings and the fused benzene rings form a dihedral angle of 57.75 (13)°. The corresponding dihedral angles in the other mol-ecule are 60.04 (12), 72.93 (12) and 54.51 (13)°. The mol-ecular structure is stabilized by intra-molecular C-H⋯O hydrogen bonds, which generate S(6) ring motifs. In the crystal, mol-ecules are linked via C-H⋯O and C-H⋯N hydrogen bonds into layers lying parallel to the ab plane.

摘要

标题化合物C(28)H(21)NO(3)S的不对称单元包含两个具有相似几何形状的分子。噻唑烷环呈半椅式构象，而吡咯烷环和二酮取代的五元碳环呈信封式构象，螺碳原子位于折边处。在一个分子中，苯环与稠合苯环形成的二面角为57.76 (12)°和71.79 (12)°，稠合苯环之间形成的二面角为57.75 (13)°。另一个分子中的相应二面角分别为60.04 (12)°、72.93 (12)°和54.51 (13)°。分子结构通过分子内C-H⋯O氢键得以稳定，这些氢键形成了S(6)环模式。在晶体中，分子通过C-H⋯O和C-H⋯N氢键连接成平行于ab平面的层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/efee/3238881/4193447152b0/e-67-o3218-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/efee/3238881/efccadbf0a12/e-67-o3218-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/efee/3238881/4193447152b0/e-67-o3218-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/efee/3238881/efccadbf0a12/e-67-o3218-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/efee/3238881/4193447152b0/e-67-o3218-fig2.jpg

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