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2-氨基-5-氧代-4-(噻吩-2-基)-5,6,7,8-四氢-4-色烯-3-甲腈

2-Amino-5-oxo-4-(thio-phen-2-yl)-5,6,7,8-tetra-hydro-4-chromene-3-carbo-nitrile.

作者信息

Nyapola Carren, Zamisa Sizwe J, Njogu Eric M, Omondi Bernard

机构信息

School of Chemistry and Physics, University of KwaZulu-Natal, Westville campus, Private bag X54001, Durban, 4000, South Africa.

Multimedia University of Kenya, PO Box 15653-00503, Nairobi, Kenya.

出版信息

IUCrdata. 2024 Nov 8;9(Pt 11):x241049. doi: 10.1107/S2414314624010496. eCollection 2024 Nov.

DOI:10.1107/S2414314624010496
PMID:39649081
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11618874/
Abstract

The crystal structure of the title compound, CHNOS, reveals two symmetrically independent mol-ecules within the asymmetric unit. Each mol-ecule contains a chromenone core attached to a 2-thio-phene ring, cyano, and amino groups. The 2-thio-phene ring of one of the two mol-ecules in the asymmetric unit was found to be disordered over two positions, with the major component having a site occupancy factor of 0.837 (2). The 2-thio-phene ring is nearly orthogonal to the fused 4-pyran ring, with dihedral angles between the two sets of planes being 89.5 (5) and 89.63 (8)°. Inter-molecular hydrogen bonding, involving N-H⋯N and N-H⋯O inter-actions, creates two distinct motifs leading to the formation of a two-dimensional supra-molecular network along the crystallographic plane.

摘要

标题化合物CHNOS的晶体结构表明,不对称单元内有两个对称独立的分子。每个分子都包含一个与2-噻吩环、氰基和氨基相连的色酮核心。不对称单元中两个分子之一的2-噻吩环在两个位置上无序,主要组分的占有率为0.837 (2)。2-噻吩环与稠合的4-吡喃环几乎正交,两组平面之间的二面角为89.5 (5)°和89.63 (8)°。分子间氢键涉及N-H⋯N和N-H⋯O相互作用,形成了两个不同的基序,导致沿结晶学平面形成二维超分子网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b418/11618874/1eb85acc9008/x-09-x241049-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b418/11618874/f7081b9ecc2f/x-09-x241049-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b418/11618874/99ed383baef4/x-09-x241049-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b418/11618874/1eb85acc9008/x-09-x241049-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b418/11618874/f7081b9ecc2f/x-09-x241049-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b418/11618874/99ed383baef4/x-09-x241049-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b418/11618874/1eb85acc9008/x-09-x241049-fig3.jpg

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