Information card for entry 2017065

Structure parameters

• Chemical name: 3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1<i>H</i>-pyrazol-3-yl]propionic acid
• Formula: C19 H17 Cl N2 O3
• Calculated formula: C19 H17 Cl N2 O3
• SMILES: COc1ccc(cc1)n1nc(cc1c1ccc(cc1)Cl)CCC(=O)O
• Title of publication: 3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1<i>H</i>-pyrazol-3-yl]propionic acid and the corresponding methyl ester
• Authors of publication: Kumarasinghe, Isuru R.; Hruby, Victor J.; Nichol, Gary S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o163 - o166
• a: 9.131 ± 0.002 Å
• b: 13.759 ± 0.003 Å
• c: 14.264 ± 0.003 Å
• α: 103.733 ± 0.003°
• β: 96.928 ± 0.003°
• γ: 98.459 ± 0.003°
• Cell volume: 1699.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes