Jagadeesan G, Kathirvelan D, Haribabu J, Reddy B S R, Sethusankar K
Department of Physics, Meenakshi College of Engineering, West K.K. Nagar, Chennai 600 078, India.
Acta Crystallogr Sect E Struct Rep Online. 2013 Jul 3;69(Pt 8):o1194-5. doi: 10.1107/S160053681301773X. eCollection 2013.
In the central aza-bi-cyclo-octane unit of the title compound, C40H34N4O3·0.75H2O, the peripheral pyrrolidine ring adopts an envelope conformation with the N atom deviating by 0.209 (2) Å, whereas the other pyrrolidine ring adopts a twisted conformation with the bridging N and C atoms deviating by -0.218 (2) and 0.236 (3) Å, respectively, from the rest of the ring. The pyrazole ring forms dihedral angles of 42.36 (7) and 24.07 (8)° with its C- and N-attached phenyl groups, respectively. The solvent water mol-ecule has a partial occupancy of 0.75. In the crystal, the water mol-ecules link the fused-ring mol-ecules into chains along the b axis via O-H⋯N and O-H⋯O hydrogen bonds. The crystal packing is further stabilized by C-H⋯π inter-actions involving a methyl-ene group of the pyran ring and the C-attached benzene ring on the pyrazole ring.
在标题化合物C40H34N4O3·0.75H2O的中心氮杂双环辛烷单元中,外围吡咯烷环呈信封式构象,氮原子偏离0.209 (2) Å,而另一个吡咯烷环呈扭曲构象,桥连的氮原子和碳原子分别偏离环的其余部分-0.218 (2) 和0.236 (3) Å。吡唑环与其连接碳的苯基和连接氮的苯基分别形成42.36 (7)°和24.07 (8)°的二面角。溶剂水分子的占有率为0.75。在晶体中,水分子通过O-H⋯N和O-H⋯O氢键沿b轴将稠环分子连接成链。晶体堆积通过涉及吡喃环的亚甲基和吡唑环上连接碳的苯环的C-H⋯π相互作用进一步稳定。