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(3R,3aS,6aR)-2,5-二甲基-3-(5-苯基-2-噻吩基)全氢-吡咯并[3,4-d][1,2]恶唑-4,6-二酮

(3R,3aS,6aR)-2,5-Dimethyl-3-(5-phenyl-2-thien-yl)perhydro-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

作者信息

Odabaşoğlu Mustafa, Ozkan Hamdi, Yıldırır Yılmaz, Büyükgüngör Orhan

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Jul 5;64(Pt 8):o1423-4. doi: 10.1107/S1600536808020102.

DOI:10.1107/S1600536808020102
PMID:21203142
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2962057/
Abstract

The crystal structure of the title compound, C(17)H(16)N(2)O(3)S, exhibits intra-molecular C-H⋯S and inter-molecular C-H⋯S and C-H⋯O hydrogen bonds, C-S⋯N [S⋯N = 3.033 (2) Å and C-S⋯N = 142.76 (9)°] inter-actions, and C-H⋯π inter-actions; these inter-actions generate S(4), S(6) and R(2) (2)(14) ring motifs. The isoxazole ring adopts an envelope conformation, with the N atom displaced by 0.672 (2) Å from the plane of the other ring atoms. The thio-phene ring is oriented with respect to the succinimide and phenyl rings at dihedral angles of 40.03 (12) and 5.21 (13)°, respectively. The dihedral angle between the succinimide and phenyl rings is 39.38 (12)°.

摘要

标题化合物C(17)H(16)N(2)O(3)S的晶体结构呈现出分子内C-H⋯S以及分子间C-H⋯S和C-H⋯O氢键、C-S⋯N [S⋯N = 3.033 (2) Å且C-S⋯N = 142.76 (9)°]相互作用以及C-H⋯π相互作用；这些相互作用产生了S(4)、S(6)和R(2)(2)(14)环模式。异恶唑环呈信封式构象，N原子相对于其他环原子平面的位移为0.672 (2) Å。噻吩环相对于琥珀酰亚胺环和苯环的二面角分别为40.03 (12)°和5.21 (13)°。琥珀酰亚胺环和苯环之间的二面角为39.38 (12)°。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91f1/2962057/245a0e863cf7/e-64-o1423-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91f1/2962057/37821a2366ac/e-64-o1423-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91f1/2962057/ae969c943951/e-64-o1423-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91f1/2962057/245a0e863cf7/e-64-o1423-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91f1/2962057/37821a2366ac/e-64-o1423-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91f1/2962057/ae969c943951/e-64-o1423-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91f1/2962057/245a0e863cf7/e-64-o1423-fig3.jpg

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