Information card for entry 2211093

Structure parameters

• Chemical name: 2-[(4-Carboxycyclohexyl)methylammoniomethyl]-6-hydroxyphenolate
• Formula: C15 H19 N O4
• Calculated formula: C15 H19 N O4
• SMILES: [O-]c1c(cccc1O)/C=[NH+]/CC1CCC(CC1)C(=O)O
• Title of publication: 2-[(4-Carboxycyclohexyl)methylammoniomethyl]-6-hydroxyphenolate
• 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: o4786 - o4788
• a: 9.6396 ± 0.0007 Å
• b: 17.7451 ± 0.001 Å
• c: 15.8961 ± 0.0011 Å
• α: 90°
• β: 93.122 ± 0.006°
• γ: 90°
• Cell volume: 2715.1 ± 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: 0.0863
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes