Information card for entry 2242205

Structure parameters

• Chemical name: 9,9-Dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone
• Formula: C9 H10 N2 O4
• Calculated formula: C9 H10 N2 O4
• SMILES: O=C1NC(=O)C2C(C1C(=O)NC2=O)(C)C
• Title of publication: Crystal structures and supramolecular features of 9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone, 3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetraone and 9-methyl-9-phenyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone dimethylformamide monosolvate
• Authors of publication: Vatsadze, Sergey Z.; Manaenkova, Marina A.; Vasilev, Evgeny V.; Venskovsky, Nikolai U.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 1097 - 1101
• a: 11.4321 ± 0.0017 Å
• b: 6.6263 ± 0.001 Å
• c: 12.4819 ± 0.0019 Å
• α: 90°
• β: 110.788 ± 0.003°
• γ: 90°
• Cell volume: 884 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes