Asiri Abdullah M, Faidallah Hassan M, Alamry Khalid A, Ng Seik Weng, Tiekink Edward R T
Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2258-9. doi: 10.1107/S1600536812028474. Epub 2012 Jun 30.
In the title compound ethanol monosolvate, C(23)H(21)N(3)O(2)S·C(2)H(5)OH, the dihydro-pyrazole ring is twisted about the Csp(3)-Csp(3) bond. Nevertheless, the ring approximates a plane (r.m.s. deviation for the fitted atoms = 0.132 Å) and forms dihedral angles of 5.80 (13) and 12.29 (12)°, respectively, with the fused- and sulfonamide-benzene rings. As the dihydro-pyrazole C-bound phenyl group is roughly perpendicular to the dihydro-pyrazole ring [dihedral angle = 74.04 (15)°; the amino group is orientated to the same side of the mol-ecule], to a first approximation, the mol-ecule has a stunted T-shape. The cyclo-hexene ring adopts a half-chair conformation with the methyl-ene C atom connected to the dihydro-pyrazole ring lying 0.665 (4) Å out of the plane of the five remaining atoms (r.m.s. deviation = 0.050 Å). The components of the asymmetric unit are connected by an O-H⋯O hydrogen bond. Further links between mol-ecules leading to a three-dimensional architecture are of the type N-H⋯O.
在标题化合物乙醇单溶剂合物C(23)H(21)N(3)O(2)S·C(2)H(5)OH中，二氢吡唑环围绕Csp(3)-Csp(3)键扭曲。然而，该环近似为一个平面（拟合原子的均方根偏差 = 0.132 Å），并分别与稠合苯环和磺酰胺苯环形成5.80 (13)°和12.29 (12)°的二面角。由于二氢吡唑环上与碳相连的苯基大致垂直于二氢吡唑环[二面角 = 74.04 (15)°；氨基朝向分子的同一侧]，初步估算，该分子呈发育不良的T形。环己烯环采取半椅构象，与二氢吡唑环相连的亚甲基碳原子偏离其余五个原子所在平面0.665 (4) Å（均方根偏差 = 0.050 Å）。不对称单元的各组分通过O-H⋯O氢键相连。分子间进一步形成三维结构的连接类型为N-H⋯O。
