Information card for entry 2219271

Structure parameters

• Chemical name: <i>cis</i>-3-(<i>tert</i>-Butoxycarbonylamino)cyclohexanecarboxylic acid
• Formula: C12 H21 N O4
• Calculated formula: C12 H21 N O4
• SMILES: O(C(=O)N[C@@H]1C[C@@H](CCC1)C(=O)O)C(C)(C)C.O(C(=O)N[C@H]1C[C@H](CCC1)C(=O)O)C(C)(C)C
• Title of publication: <i>cis</i>-3-(<i>tert</i>-Butoxycarbonylamino)cyclohexanecarboxylic acid
• Authors of publication: Hu, Yu; Sun, XiaoXia; Guo, Ying; Yao, Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1847
• a: 5.854 ± 0.001 Å
• b: 10 ± 0.002 Å
• c: 23.014 ± 0.005 Å
• α: 85.64 ± 0.02°
• β: 88.68 ± 0.02°
• γ: 88.51 ± 0.02°
• Cell volume: 1342.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes