Information card for entry 2012074

Structure parameters

• Common name: azaadamantanone
• Chemical name: 2,9-Bis(3-nitrophenyl)-1-azatricyclo[3.3.1.1^3,7^]decan-4-one
• Formula: C21 H19 N3 O5
• Calculated formula: C21 H19 N3 O5
• SMILES: O=C1[C@@H]2[C@H](N3CC(C[C@@H]1[C@H]3c1cc(ccc1)N(=O)=O)C2)c1cc(ccc1)N(=O)=O.O=C1[C@H]2[C@@H](N3CC(C[C@H]1[C@@H]3c1cc(ccc1)N(=O)=O)C2)c1cc(ccc1)N(=O)=O
• Title of publication: 2,9-Bis(3-nitrophenyl)-1-azaadamantan-4-one
• Authors of publication: Jiménez-Cruz, Federico; Cetina-Rosado, Raúl; Hernández-Ortega, Simón; Alfredo Toscano, Rubén; Ríos-Olivares, Héctor
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 868 - 869
• a: 13.318 ± 0.001 Å
• b: 15.217 ± 0.002 Å
• c: 17.965 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3640.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes