Information card for entry 2214043

Structure parameters

• Chemical name: 1-(4-<i>tert</i>-Butylbenzyl)-3-(4-chlorophenyl)-1<i>H</i>-pyrazole-5-carboxylic acid
• Formula: C21 H21 Cl N2 O2
• Calculated formula: C21 H21 Cl N2 O2
• SMILES: c1(ccc(cc1)c1cc(C(=O)O)n(Cc2ccc(cc2)C(C)(C)C)n1)Cl
• Title of publication: 1-(4-<i>tert</i>-Butylbenzyl)-3-(4-chlorophenyl)-1<i>H</i>-pyrazole-5-carboxylic acid
• Authors of publication: Ding, Xiao-Ling; Dong, Wen-Liang; Xia, Yong; Zhao, Bao-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3125 - o3125
• a: 6.6835 ± 0.0001 Å
• b: 12.3218 ± 0.0003 Å
• c: 12.6783 ± 0.0003 Å
• α: 105.714 ± 0.002°
• β: 102.714 ± 0.001°
• γ: 96.003 ± 0.002°
• Cell volume: 965.32 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes