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2-(萘-1-基)-4-(噻吩-2-基亚甲基)-1,3-恶唑-5(4H)-酮

2-(Naphthalen-1-yl)-4-(thio-phen-2-yl-methyl-idene)-1,3-oxazol-5(4H)-one.

作者信息

Gündoğdu Cevher, Alp Serap, Ergün Yavuz, Tercan Barış, Hökelek Tuncer

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1321-2. doi: 10.1107/S1600536811016151. Epub 2011 May 7.

DOI:10.1107/S1600536811016151
PMID:21754719
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3120366/
Abstract

The asymmetric unit of the title compound, C(18)H(11)NO(2)S, contains two crystallographically independent mol-ecules. In one mol-ecule, the oxazole and thio-phene rings are oriented at dihedral angles of 17.40 (9) and 18.18 (7)° with respect to the naphthalene ring system, while the oxazole and thio-phene rings are oriented to each other at a dihedral angle of 0.86 (9)°. In the other mol-ecule, the corresponding angles are 3.05 (8), 9.62 (6) and 7.02 (8)°, respectively. In each mol-ecule, a weak intra-molecular C-H⋯N hydrogen bond links the oxazole N atom to the naphthalene group. Weak inter-molecular C-H⋯O hydrogen bonding is present in the crystal structure. π-π stacking between the oxazole and thio-phene rings, between the thio-phene and naphthalene rings, and between the oxaozole and naphthalene rings, [centroid-centroid distances = 3.811 (2), 3.889 (2), 3.697 (2) and 3.525 (2) Å] may further stabilize the crystal structure.

摘要

标题化合物C(18)H(11)NO(2)S的不对称单元包含两个晶体学独立的分子。在一个分子中，恶唑环和噻吩环相对于萘环体系的二面角分别为17.40 (9)°和18.18 (7)°，而恶唑环和噻吩环之间的二面角为0.86 (9)°。在另一个分子中，相应的角度分别为3.05 (8)°、9.62 (6)°和7.02 (8)°。在每个分子中，一个弱的分子内C-H⋯N氢键将恶唑N原子与萘基团相连。晶体结构中存在弱的分子间C-H⋯O氢键。恶唑环与噻吩环之间、噻吩环与萘环之间以及恶唑环与萘环之间的π-π堆积作用[质心-质心距离 = 3.811 (2)、3.889 (2)、3.697 (2)和3.525 (2) Å]可能进一步稳定晶体结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c69/3120366/089d85474899/e-67-o1321-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c69/3120366/5b2d9189a983/e-67-o1321-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c69/3120366/089d85474899/e-67-o1321-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c69/3120366/5b2d9189a983/e-67-o1321-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c69/3120366/089d85474899/e-67-o1321-fig2.jpg

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