Shinoj Kumar P P, Suchetan P A, Sreenivasa S, Naveen S, Lokanath N K, Aruna Kumar D B
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.
Acta Crystallogr Sect E Struct Rep Online. 2014 Oct 18;70(Pt 11):359-61. doi: 10.1107/S1600536814022417. eCollection 2014 Nov 1.
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).
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。