Information card for entry 2201592

Structure parameters

• Chemical name: 3-Methyl-1,5-dinitro-9-phenacyl-3-azabicyclo[3.3.1]non-7-en-6-one
• Formula: C17 H17 N3 O6
• Calculated formula: C17 H17 N3 O6
• SMILES: N(=O)(=O)[C@@]12CN(C[C@@](N(=O)=O)(C(=O)C=C1)[C@H]2CC(=O)c1ccccc1)C.N(=O)(=O)[C@]12CN(C[C@](N(=O)=O)(C(=O)C=C1)[C@@H]2CC(=O)c1ccccc1)C
• Title of publication: 3-Methyl-1,5-dinitro-9-phenacyl-3-azabicyclo[3.3.1]non-7-en-6-one
• Authors of publication: Oleg Ya. Borbulevych; Irina V. Shahkheldyan; Olga V. Leonova; Yuriy M. Atroshchenko; Elena. N. Alifanova
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1363 - o1364
• a: 11.374 ± 0.006 Å
• b: 11.669 ± 0.005 Å
• c: 13.715 ± 0.006 Å
• α: 84.56 ± 0.04°
• β: 75.64 ± 0.04°
• γ: 75.07 ± 0.04°
• Cell volume: 1703 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes