Information card for entry 2200452

Structure parameters

• Chemical name: 3-Aza-bicyclo[3.3.1]nonane-2,4-dione
• Formula: C8 H11 N O2
• Calculated formula: C8 H11 N O2
• SMILES: N1C(=O)[C@@H]2C[C@H](C1=O)CCC2.N1C(=O)[C@H]2C[C@@H](C1=O)CCC2
• Title of publication: 3-Azabicyclo[3.3.1]nonane-2,4-dione: CSP2001 structure prediction test case No. 1
• Authors of publication: Howie, R. Alan; Skakle, Janet M. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: o822 - o824
• a: 7.7046 ± 0.0005 Å
• b: 10.6062 ± 0.0007 Å
• c: 9.3384 ± 0.0006 Å
• α: 90°
• β: 95.033 ± 0.002°
• γ: 90°
• Cell volume: 760.16 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes