Information card for entry 4503134

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
• Title of publication: The Anisotropic Compression of the Crystal Structure of 3-Aza-bicyclo(3.3.1)nonane-2,4-dione to 7.1 GPa
• Authors of publication: Wood, Peter A.; Haynes, Delia A.; Lennie, Alistair R.; Motherwell, W. D. Samuel; Parsons, Simon; Pidcock, Elna; Warren, John E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 549
• a: 8.254 ± 0.004 Å
• b: 9.8542 ± 0.0015 Å
• c: 7.5245 ± 0.0011 Å
• α: 90°
• β: 96.63 ± 0.03°
• γ: 90°
• Cell volume: 607.9 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 4400000 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9013
• Diffraction radiation wavelength: 0.846 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No