Information card for entry 2203021

Structure parameters

• Chemical name: 4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine- 3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione benzene sesquisolvate
• Formula: C31 H29 Cl N3 O3 S
• Calculated formula: C31 H29 Cl N3 O3 S
• SMILES: c1ccccc1.CCN1C(=O)S[C@]2(C1=O)[C@@H](CN([C@@]12C(=O)Nc2c1cccc2)C)c1ccc(cc1)Cl.c1ccccc1.c1ccccc1.CCN1C(=O)S[C@@]2(C1=O)[C@H](CN([C@]12C(=O)Nc2c1cccc2)C)c1ccc(cc1)Cl
• Title of publication: 4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3<i>H</i>),2''(3''<i>H</i>),4''(5''<i>H</i>)-trione benzene sesquisolvate
• Authors of publication: Li, Xiao-Fang; Feng, Ya-Qing; Shi, Da-Xin; Chen, Hong-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1420 - o1422
• a: 11.132 ± 0.003 Å
• b: 22.785 ± 0.007 Å
• c: 12.515 ± 0.004 Å
• α: 90°
• β: 112.477 ± 0.005°
• γ: 90°
• Cell volume: 2933.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.125
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes