Information card for entry 2242207

Structure parameters

• Chemical name: 9-Methyl-9-phenyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone dimethylformamide monosolvate
• Formula: C17 H19 N3 O5
• Calculated formula: C17 H19 N3 O5
• SMILES: O=C1C2C(=O)NC(=O)C(C(=O)N1)C2(c1ccccc1)C.O=CN(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: 7.7876 ± 0.0005 Å
• b: 19.4656 ± 0.0012 Å
• c: 21.7879 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3302.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0992
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes