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(R)-6'-溴-3,3-二甲基-3',4'-二氢-2'H-螺[环己烷-1,3'-1,2,4-苯并噻二嗪] 1',1'-二氧化物的晶体结构

Crystal structure of (R)-6'-bromo-3,3-dimethyl-3',4'-di-hydro-2'H-spiro-[cyclo-hexane-1,3'-1,2,4-benzo-thia-diazine] 1',1'-dioxide.

作者信息

Shinoj Kumar P P, Suchetan P A, Sreenivasa S, Naveen S, Lokanath N K, Aruna Kumar D B

机构信息

Department of Studies and Research in Chemistry, Tumkur University, Tumkur 572 103, India.

Department of Studies and Research in Chemistry, U.C.S., Tumkur University, Tumkur 572 013, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Oct 18;70(Pt 11):359-61. doi: 10.1107/S1600536814022417. eCollection 2014 Nov 1.

Abstract

In the title compound, C14H19BrN2O2S, the 1,2,4-thia-diazinane ring adopts an envelope conformation with the N atom (attached to the sulfonyl group) as the flap, while the cyclo-hexane ring adopts a chair conformation. The mean plane of the cyclo-hexane ring is almost normal to the benzene ring and the mean plane of the 1,2,4-thia-diazinane ring, making dihedral angles of 70.4 (2) and 71.43 (19)°, respectively. Furthermore, the dihedral angle between the benzene ring and the mean plane of the 1,2,4-thia-diazinane ring is 4.91 (18)°. The mol-ecular structure is stabilized by an intra-molecular C-H⋯O hydrogen bond, which encloses an S(6) ring motif. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into chains along [10-1], forming a C(6) graph-set motif. These chains are inter-connected via C-H⋯π inter-actions, leading to chains along [-101], so finally forming sheets parallel to (010).

摘要

在标题化合物C₁₄H₁₉BrN₂O₂S中,1,2,4-噻二嗪烷环呈信封构象,以与磺酰基相连的N原子作为翼片,而环己烷环呈椅式构象。环己烷环的平均平面几乎垂直于苯环和1,2,4-噻二嗪烷环的平均平面,二面角分别为70.4 (2)°和71.43 (19)°。此外,苯环与1,2,4-噻二嗪烷环平均平面之间的二面角为4.91 (18)°。分子结构通过分子内C-H⋯O氢键得以稳定,该氢键形成一个S(6)环模式。在晶体中,分子通过N-H⋯O氢键沿[10-1]方向连接成链,形成C(6)图集模式。这些链通过C-H⋯π相互作用相互连接,导致沿[-101]方向形成链,最终形成平行于(010)的片层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/60b5/4257282/c9998c8f66ef/e-70-00359-fig1.jpg

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