Information card for entry 2220108

Structure parameters

• Chemical name: <i>trans</i>-4-[(2,6-Dimethylphenoxy)methyl]cyclohexanecarboxylic acid
• Formula: C16 H22 O3
• Calculated formula: C16 H22 O3
• SMILES: O(c1c(cccc1C)C)C[C@H]1CC[C@@H](CC1)C(=O)O
• Title of publication: <i>trans</i>-4-[(2,6-Dimethylphenoxy)methyl]cyclohexanecarboxylic acid
• Authors of publication: Zhang, Chun-Hong; Li, Zi-Cheng; Song, Hang; Huang, Wen-Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2263
• a: 7.162 ± 0.003 Å
• b: 7.68 ± 0.004 Å
• c: 14.451 ± 0.004 Å
• α: 95.26 ± 0.04°
• β: 98.35 ± 0.04°
• γ: 106.44 ± 0.03°
• Cell volume: 746.9 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes