Information card for entry 2223931

Structure parameters

• Chemical name: 2-(3-Oxocyclohex-1-enylamino)acetic acid
• Formula: C8 H11 N O3
• Calculated formula: C8 H11 N O3
• SMILES: OC(=O)CNC1=CC(=O)CCC1
• Title of publication: 2-(3-Oxocyclohex-1-enylamino)acetic acid
• Authors of publication: Liu, Li; Liu, Li-Zhen; Liu, Xi-Zheng; Bi, Bo; Xu, Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2776
• a: 5.138 ± 0.001 Å
• b: 12.983 ± 0.003 Å
• c: 12.345 ± 0.003 Å
• α: 90°
• β: 92.89 ± 0.03°
• γ: 90°
• Cell volume: 822.4 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes