Information card for entry 2217874

Structure parameters

• Chemical name: <i>trans</i>-4-(Phenoxymethyl)cyclohexanecarboxylic acid
• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: O(c1ccccc1)C[C@H]1CC[C@@H](CC1)C(=O)O
• Title of publication: <i>trans</i>-4-(Phenoxymethyl)cyclohexanecarboxylic acid
• Authors of publication: Yang, Jun; Qi, Qing-Rong; Huang, Wen-Cai; Zheng, Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o741
• a: 6.178 ± 0.003 Å
• b: 35.042 ± 0.008 Å
• c: 6.526 ± 0.003 Å
• α: 90°
• β: 113.93 ± 0.04°
• γ: 90°
• Cell volume: 1291.4 ± 1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• 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: 0.2542
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes