Information card for entry 2213206

Structure parameters

• Chemical name: 1'-Nitro-2'-(3-nitrophenyl)-2',3',5',6',7',7a'-hexahydroindan-2-spiro- 3'-1'H-pyrrolizine-1,3-dione
• Formula: C21 H17 N3 O6
• Calculated formula: C21 H17 N3 O6
• SMILES: C1CC[C@@H]2[C@@H]([C@H](C3(C(=O)c4ccccc4C3=O)N12)c1cc(ccc1)N(=O)=O)N(=O)=O.C1CC[C@H]2[C@H]([C@@H](C3(C(=O)c4ccccc4C3=O)N12)c1cc(ccc1)N(=O)=O)N(=O)=O
• Title of publication: 1'-Nitro-2'-(3-nitrophenyl)-2',3',5',6',7',7a'-hexahydroindan-2-spiro-3'-1'<i>H</i>-pyrrolizine-1,3-dione
• Authors of publication: C. Remya; D. Gayathri; D. Velmurugan; K. Ravikumar; M. Poornachandran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2218 - o2220
• a: 26.1766 ± 0.0015 Å
• b: 8.1726 ± 0.0005 Å
• c: 17.7838 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3804.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1945
• 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: No
• Has Fobs: Yes