Information card for entry 2017066

Structure parameters

• Chemical name: Methyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-1<i>H</i>-pyrazol-3-yl]propionate
• Formula: C20 H19 Cl N2 O3
• Calculated formula: C20 H19 Cl N2 O3
• SMILES: Clc1ccc(c2n(nc(c2)CCC(=O)OC)c2ccc(OC)cc2)cc1
• 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: 22.174 ± 0.005 Å
• b: 5.1352 ± 0.0011 Å
• c: 31.884 ± 0.007 Å
• α: 90°
• β: 101.126 ± 0.002°
• γ: 90°
• Cell volume: 3562.3 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes