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-(4-氧代-2-硫亚基-1,3-噻唑烷-3-基)-2-(噻吩-3-基)乙酰胺的晶体结构

Crystal structure of -(4-oxo-2-sulfanyl-idene-1,3-thia-zolidin-3-yl)-2-(thio-phen-3-yl)acetamide.

作者信息

Vu Quoc Trung, Nguyen Ngoc Linh, Nguyen Tien Cong, Thang Pham Chien, Van Meervelt Luc

机构信息

Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, Vietnam.

Faculty of Chemistry, Ho Chi Minh City University of Education, 280 An Duong Vuong Street, District No. 5, Ho Chi Minh City, Vietnam.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 May 31;73(Pt 6):901-904. doi: 10.1107/S2056989017007629. eCollection 2017 Jun 1.

Abstract

The title compound, CHNOS, crystallizes with two mol-ecules ( and ) in the asymmetric unit. Both have similar conformations (overlay r.m.s. deviation = 0.209 Å) and are linked by an N-H⋯O hydrogen bond. In both mol-ecules, the thio-phene rings show orientational disorder, with occupancy factors of 0.6727 (17) and 0.3273 (17) for mol-ecule , and 0.7916 (19) and 0.2084 (19) for mol-ecule . The five-membered rings make an angle of 79.7 (2)° in mol-ecule and an angle of 66.8 (2)° in mol-ecule . In the crystal, chains of mol-ecules running along the -axis direction are linked by N-H⋯O hydrogen bonds. The inter-action of adjacent chains through N-H⋯O hydrogen bonds leads to two types of ring structures containing four mol-ecules and described by the graph-set motifs (18) and (14).

摘要

标题化合物CHNOS在不对称单元中以两个分子( 和 )结晶。两者具有相似的构象(重叠均方根偏差 = 0.209 Å),并通过N—H⋯O氢键相连。在两个分子中,噻吩环都表现出取向无序,分子 中占有率因子分别为0.6727 (17) 和0.3273 (17),分子 中占有率因子分别为0.7916 (19) 和0.2084 (19)。五元环在分子 中形成的角度为79.7 (2)°,在分子 中形成的角度为66.8 (2)°。在晶体中,沿 轴方向延伸的分子链通过N—H⋯O氢键相连。相邻链通过N—H⋯O氢键的相互作用导致形成两种包含四个分子的环结构,并用图集模式(18) 和(14) 描述。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1cd9/5458320/a8367d5c61db/e-73-00901-fig1.jpg

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