Information card for entry 2219410

Structure parameters

• Chemical name: 1',5-Dinitro-2'-phenyl-2',3',5',6',7',7a'-hexahydrospiro[indoline-3,3'-1'H-\ pyrrolizin]-2-one
• Formula: C20 H18 N4 O5
• Calculated formula: C20 H18 N4 O5
• SMILES: O=C1Nc2c([C@@]31N1CCC[C@H]1[C@@H](N(=O)=O)[C@@H]3c1ccccc1)cc(N(=O)=O)cc2.O=C1Nc2c([C@]31N1CCC[C@@H]1[C@H](N(=O)=O)[C@H]3c1ccccc1)cc(N(=O)=O)cc2
• Title of publication: 1',5-Dinitro-2'-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: 9
• Pages of publication: o1740
• a: 13.998 ± 0.004 Å
• b: 7.963 ± 0.003 Å
• c: 16.359 ± 0.006 Å
• α: 90°
• β: 99.695 ± 0.011°
• γ: 90°
• Cell volume: 1797.4 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes