Information card for entry 2202891

Structure parameters

• Chemical name: 3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone- spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole- 4-phenyl-isoxazoline
• Formula: C46 H39 Cl2 N4 O3
• Calculated formula: C46 H39 Cl2 N4 O3
• SMILES: c1ccccc1.Clc1cccc(c1C1=NO[C@@]2([C@@H]1c1ccccc1)CN(Cc1ccccc1)C[C@]1(C2=O)[C@@H](CN([C@@]21C(=O)Nc1c2cccc1)C)c1ccccc1)Cl.Clc1cccc(c1C1=NO[C@]2([C@H]1c1ccccc1)CN(Cc1ccccc1)C[C@@]1(C2=O)[C@H](CN([C@]21C(=O)Nc1c2cccc1)C)c1ccccc1)Cl
• Title of publication: 1'-Benzyl-3-(2,6-dichlorophenyl)-1''-methyl-4,4''-diphenyloxazole-5(4<i>H</i>)-spiro-3'-piperidine-5'-spiro-3''-pyrrolidine-2''-spiro-3'''-1<i>H</i>-indole-2'''(3'''<i>H</i>),4'-dione benzene hemisolvate
• Authors of publication: Li, Xiao-Fang; Feng, Ya-Qing; Hu, Xiao-Fen; Xu, Mian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1280 - o1282
• a: 19.005 ± 0.007 Å
• b: 12.611 ± 0.004 Å
• c: 17.986 ± 0.006 Å
• α: 90°
• β: 115.937 ± 0.005°
• γ: 90°
• Cell volume: 3877 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes