Yennawar Hemant P, Singh Harnoor, Silverberg Lee J
Department of Chemistry, Pennsylvania State University, University Park, PA 16802, USA.
Pennsylvania State University, Schuylkill Campus, 200 University Drive, Schuylkill Haven, PA 17972, USA.
Acta Crystallogr E Crystallogr Commun. 2015 Jan 1;71(Pt 1):62-4. doi: 10.1107/S2056989014026425.
The asymmetric unit of the title compound, C18H18N2O2S.0.375H2O, has two independent organic mol-ecules (A and B) and 3/4 of a water mol-ecule distributed over three sites. In mol-ecule A, the 1,3-thia-zine ring is in a boat conformation, with the C atoms at the 2- and 5-positions out of the plane. The angle between the two phenyl rings is 51.70 (12)°. In mol-ecule B, the thia-zine ring is in a half-chair conformation, with the S atom forming the back of the half-chair. The angle between the two phenyl rings is 84.44 (14)°. The A mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(5) ring motif. In the crystal, the corresponding N-H grouping of the B mol-ecule participates in an inter-molecular hydrogen bond to the A mol-ecule. The A mol-ecule participates in a C-H⋯O inter-action back to the B mol-ecule, whilst the B mol-ecule features an intra-molecular C-H⋯O link, which generates an S(10) loop.
标题化合物C₁₈H₁₈N₂O₂S·0.375H₂O的不对称单元包含两个独立的有机分子（A和B）以及分布在三个位置上的3/4个水分子。在分子A中，1,3-噻嗪环呈船式构象，2-位和5-位的C原子不在平面内。两个苯环之间的夹角为51.70 (12)°。在分子B中，噻嗪环呈半椅式构象，S原子构成半椅的后部。两个苯环之间的夹角为84.44 (14)°。分子A具有分子内N-H⋯O氢键，形成了一个S(5)环模式。在晶体中，分子B的相应N-H基团参与了与分子A的分子间氢键。分子A参与了与分子B的C-H⋯O相互作用，而分子B具有分子内C-H⋯O连接，形成了一个S(10)环。
