Information card for entry 2219733

Structure parameters

• Chemical name: (1<i>S</i>,3<i>R</i>)-3-Ammoniocyclohexanecarboxylate
• Formula: C7 H13 N O2
• Calculated formula: C7 H13 N O2
• SMILES: C1[C@@H](CCC[C@@H]1C(=O)[O-])[NH3+]
• Title of publication: (1<i>S</i>,3<i>R</i>)-3-Ammoniocyclohexanecarboxylate
• Authors of publication: Hu, Yu; Sun, XiaoXia; Guo, Ying; Tuo, Xun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1912
• a: 5.513 ± 0.001 Å
• b: 6.1282 ± 0.0009 Å
• c: 22.518 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 760.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes