Information card for entry 2241223

Structure parameters

• Chemical name: {[2-Hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}dimethylammonium benzoate
• Formula: C23 H31 N O4
• Calculated formula: C23 H31 N O4
• SMILES: c1(cccc(c1)[C@@]1(CCCC[C@H]1C[NH+](C)C)O)OC.c1c(cccc1)C(=O)[O-].c1(cccc(c1)[C@]1(CCCC[C@@H]1C[NH+](C)C)O)OC.c1c(cccc1)C(=O)[O-]
• Title of publication: Crystal structure of {[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}dimethylammonium benzoate
• Authors of publication: Sheshadri, S. N.; Nagendra, P.; Siddaraju, B. P.; Hemakumar, K. H.; Byrappa, K.; Lokanath, N. K.; Madan Kumar, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o864 - o865
• a: 9.013 ± 0.004 Å
• b: 9.767 ± 0.004 Å
• c: 12.726 ± 0.006 Å
• α: 75.008 ± 0.016°
• β: 89.79 ± 0.02°
• γ: 76.493 ± 0.016°
• Cell volume: 1050.3 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293.15 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: 0.0913
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes