Information card for entry 2239321

Structure parameters

• Chemical name: 1'-Allyl-1-(3,4-dimethylbenzoyl)-2-(4-methyl-1,3-thiazol-5-yl)-1,2,5,6,7,7a-hexahydrospiro[pyrrolizine-3,3'-indolin]-2'-one
• Formula: C30 H31 N3 O2 S
• Calculated formula: C30 H31 N3 O2 S
• SMILES: c12ccccc1[C@]1(C(=O)N2CC=C)[C@@H]([C@H]([C@@H]2CCCN12)c1c(ncs1)C)C(=O)c1ccc(c(c1)C)C.c12ccccc1[C@@]1(C(=O)N2CC=C)[C@H]([C@@H]([C@H]2CCCN12)c1c(ncs1)C)C(=O)c1ccc(c(c1)C)C
• Title of publication: 1'-Allyl-1-(3,4-dimethylbenzoyl)-2-(4-methyl-1,3-thiazol-5-yl)-1,2,5,6,7,7a-hexahydrospiro[pyrrolizine-3,3'-indolin]-2'-one
• Authors of publication: Karthikeyan, V.; Ramkumar, V.; Karunakaran, R. Joel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o541 - o542
• a: 14.5718 ± 0.0004 Å
• b: 9.7218 ± 0.0002 Å
• c: 18.2609 ± 0.0005 Å
• α: 90°
• β: 94.604 ± 0.001°
• γ: 90°
• Cell volume: 2578.57 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes