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4-(4-氯苯基)-1,2,3,3a,4,4a,5,12c-八氢苯并[f]色烯并[3,4-b]吡咯嗪-4a-羧酸甲酯

Methyl 4-(4-chloro-phen-yl)-1,2,3,3a,4,4a,5,12c-octa-hydro-benzo[f]chromeno[3,4-b]pyrrolizine-4a-carboxyl-ate.

作者信息

Gunasekaran B, Kathiravan S, Raghunathan R, Manivannan V

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Mar 13;66(Pt 4):o810-1. doi: 10.1107/S1600536810007804.

DOI:10.1107/S1600536810007804
PMID:21580643
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2983798/
Abstract

There are two mol-ecules in the asymmetric unit of the title compound, C(26)H(24)ClNO(3). The dihedral angles between the naphthalene ring system and the chloro-phenyl substituent are 58.76 (9) and 51.59 (8)° in the two mol-ecules. In the pyrrolizine ring system, both the pyrrolidine rings adopt envelope conformations and the dihydro-pyran rings adopt half-chair conformations. In the pyrrolizine ring system of one of the mol-ecules, one of the C atoms is disordered over two positions with site occupancies of 0.69 (2) and 0.31 (2). The crystal packing is stabilized by weak intra-molecular C-H⋯O inter-actions and the crystal packing is stabilized by weak C-H⋯π inter-actions.

摘要

标题化合物C(26)H(24)ClNO(3)的不对称单元中有两个分子。在这两个分子中,萘环系统与氯苯基取代基之间的二面角分别为58.76 (9)°和51.59 (8)°。在吡咯嗪环系统中,两个吡咯烷环均呈信封式构象,二氢吡喃环呈半椅式构象。在其中一个分子的吡咯嗪环系统中,一个C原子在两个位置上无序,占位分别为0.69 (2)和0.31 (2)。晶体堆积通过弱分子内C-H⋯O相互作用得以稳定,且通过弱C-H⋯π相互作用得以稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/26f7/2983798/7d8a4df73eef/e-66-0o810-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/26f7/2983798/7d8a4df73eef/e-66-0o810-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/26f7/2983798/7d8a4df73eef/e-66-0o810-fig1.jpg

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