Information card for entry 2232749

Structure parameters

• Chemical name: 1-Cyclohexyl-5-(4-methoxyphenyl)-1<i>H</i>-pyrazole-4-carboxylic acid
• Formula: C17 H20 N2 O3
• Calculated formula: C17 H20 N2 O3
• SMILES: COc1ccc(cc1)c1c(cnn1C1CCCCC1)C(=O)O
• Title of publication: 1-Cyclohexyl-5-(4-methoxyphenyl)-1<i>H</i>-pyrazole-4-carboxylic acid
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Chandrakantha, B.; Isloor, A. M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3513
• a: 12.0722 ± 0.0009 Å
• b: 12.718 ± 0.0009 Å
• c: 11.7739 ± 0.0008 Å
• α: 90°
• β: 118.698 ± 0.001°
• γ: 90°
• Cell volume: 1585.6 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1008
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes