Information card for entry 2006988

Structure parameters

• Chemical name: 3-Methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-ene
• Formula: C9 H13 N3 O4
• Calculated formula: C9 H13 N3 O4
• SMILES: N(=O)(=O)[C@]12CN(C[C@](N(=O)=O)(C=CC1)C2)C.N(=O)(=O)[C@@]12CN(C[C@@](N(=O)=O)(C=CC1)C2)C
• Title of publication: 3-Methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-7-ene
• Authors of publication: Shishkin, O. V.; Atroschenko, Yu. M.; Gitis, S. S.; Alifanova, E. N.; Shakhkeldyan, I. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 271 - 273
• a: 12.89 ± 0.006 Å
• b: 11.187 ± 0.004 Å
• c: 29.565 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4263 ± 3 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: 0.2209
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections: 0.3034
• Weighted residual factors for significantly intense reflections: 0.1457
• Goodness-of-fit parameter for all reflections: 1.094
• Goodness-of-fit parameter for significantly intense reflections: 1.365
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No