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1'-(1,3-二苯基-1H-吡唑-4-基)-1''-(2-丙烯-1-基)-2',3',5',6',7',7a'-六氢-1'H-二螺-[1-苯并吡喃-3,2'-吡咯嗪-3',3''-吲哚啉]-2'',4-二酮0.75水合物

1'-(1,3-Diphenyl-1H-pyrazol-4-yl)-1''-(prop-2-en-1-yl)-2',3',5',6',7',7a'-hexa-hydro-1'H-di-spiro-[1-benzo-pyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione 0.75-hydrate.

作者信息

Jagadeesan G, Kathirvelan D, Haribabu J, Reddy B S R, Sethusankar K

机构信息

Department of Physics, Meenakshi College of Engineering, West K.K. Nagar, Chennai 600 078, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Jul 3;69(Pt 8):o1194-5. doi: 10.1107/S160053681301773X. eCollection 2013.

DOI:10.1107/S160053681301773X
PMID:24109294
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3793707/
Abstract

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.

摘要

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。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c09/3793707/5626fcdc465a/e-69-o1194-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c09/3793707/8f3b9f13cb14/e-69-o1194-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c09/3793707/3676bc4acfa4/e-69-o1194-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c09/3793707/5626fcdc465a/e-69-o1194-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c09/3793707/8f3b9f13cb14/e-69-o1194-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c09/3793707/3676bc4acfa4/e-69-o1194-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c09/3793707/5626fcdc465a/e-69-o1194-fig3.jpg

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