Information card for entry 2205520

Structure parameters

• Chemical name: 1-(Carbamoylmethyl)cyclohexanecarboxylic acid
• Formula: C9 H15 N O3
• Calculated formula: C9 H15 N O3
• SMILES: O=C(N)CC1(CCCCC1)C(=O)O
• Title of publication: 1-(Carbamoylmethyl)cyclohexanecarboxylic acid
• Authors of publication: Basavegowda Nagaraj; Hemmige S. Yathirajan; Padmarajaiah Nagaraja; Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o884 - o885
• a: 13.4973 ± 0.0005 Å
• b: 8.0905 ± 0.0002 Å
• c: 8.8358 ± 0.0003 Å
• α: 90°
• β: 102.627 ± 0.002°
• γ: 90°
• Cell volume: 941.53 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes