Information card for entry 2211092

Structure parameters

• Chemical name: 2-[(4-carboxycyclohexyl)methylammoniomethyl]phenolate
• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: [O-]c1c(cccc1)/C=[NH+]\CC1CCC(CC1)C(=O)O
• Title of publication: 2-[(4-Carboxycyclohexyl)methylammoniomethyl]phenolate
• Authors of publication: Shaukat Shuja; Saqib Ali; Nasir Khalid; Gaël Labat; Helen Stoeckli-Evans
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4783 - o4785
• a: 9.7519 ± 0.0013 Å
• b: 12.3306 ± 0.0012 Å
• c: 11.5569 ± 0.0018 Å
• α: 90°
• β: 95.02 ± 0.017°
• γ: 90°
• Cell volume: 1384.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes