Information card for entry 2219125

Structure parameters

• Chemical name: 2'-Methyl-2'-nitro-1'-phenyl-2',3',5',6',7',7a'-hexahydrospiro[indoline- 3,3'-1'H-pyrrolizin]-2-one
• Formula: C21 H21 N3 O3
• Calculated formula: C21 H21 N3 O3
• SMILES: N12[C@]3([C@]([C@H]([C@@H]1CCC2)c1ccccc1)(C)N(=O)=O)C(=O)Nc1c3cccc1.N12[C@@]3([C@@]([C@@H]([C@H]1CCC2)c1ccccc1)(C)N(=O)=O)C(=O)Nc1c3cccc1
• Title of publication: 2'-Methyl-2'-nitro-1'-phenyl-2',3',5',6',7',7a'-hexahydrospiro[indoline-3,3'-1'<i>H</i>-pyrrolizin]-2-one
• Authors of publication: Sarrafi, Yaghoub; Alimohammadi, Kamal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1490
• a: 7.8524 ± 0.0016 Å
• b: 25.656 ± 0.006 Å
• c: 9.1767 ± 0.0019 Å
• α: 90°
• β: 110.489 ± 0.004°
• γ: 90°
• Cell volume: 1731.8 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes