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（2S，2'R）-1'-苄基-3-氧代-3H-二螺-[1-苯并噻吩-2，3'-吡咯烷-2'，11''-茚并[1,2-b]喹喔啉]-4'-羧酸乙酯的晶体结构

Crystal structure of ethyl (2S,2'R)-1'-benzyl-3-oxo-3H-di-spiro-[1-benzo-thio-phene-2,3'-pyrrolidine-2',11''-indeno[1,2-b]quinoxaline]-4'-carboxyl-ate.

作者信息

Govindaraj J, Raja R, Suresh M, Raghunathan R, SubbiahPandi A

机构信息

Department of Physics, Pachaiyappa's College for Men, Kanchipuram 631 501, India.

Department of Physics, Presidency College (Autonomous), Chennai 600 005, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2015 Feb 21;71(Pt 3):o195-6. doi: 10.1107/S2056989015003187. eCollection 2015 Mar 1.

DOI:10.1107/S2056989015003187
PMID:25844245
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4350717/
Abstract

In the title compound, C35H27N3O3S, the spiro-linked five-membered rings both adopt twisted conformations. The pyrrolidine ring makes dihedral angles of 80.5 (1) and 77.4 (9)° with the benzo-thio-phene ring system and the quinoxaline ring system, respectively. The S atom and C=O unit of the benzo-thio-phene ring system are disordered over two opposite orientations in a 0.768 (4):0.232 (4) ratio. The atoms of the ethyl side chain are disordered over two sets of sites in a 0.680 (16):0.320 (16) ratio. In the crystal, mol-ecules are linked by C-H⋯O, C-H⋯N and π-π inter-actions [shortest centroid-centroid distance = 3.4145 (19) Å], resulting in a three-dimensional network.

摘要

在标题化合物C35H27N3O3S中，螺连接的五元环均呈扭曲构象。吡咯烷环与苯并噻吩环系和喹喔啉环系的二面角分别为80.5 (1)°和77.4 (9)°。苯并噻吩环系的S原子和C=O单元在两个相反取向上无序，比例为0.768 (4):0.232 (4)。乙基侧链的原子在两组位置上无序，比例为0.680 (16):0.320 (16)。在晶体中，分子通过C-H⋯O、C-H⋯N和π-π相互作用相连[最短质心-质心距离 = 3.4145 (19) Å]，形成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2acf/4350717/ea55906f72cf/e-71-0o195-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2acf/4350717/68a9e780b0ca/e-71-0o195-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2acf/4350717/ea55906f72cf/e-71-0o195-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2acf/4350717/68a9e780b0ca/e-71-0o195-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2acf/4350717/ea55906f72cf/e-71-0o195-fig2.jpg

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