Information card for entry 2212588

Structure parameters

• Chemical name: 2-{5-[N-(4-tert-Butylbenzyl)carbamoyl]-3-phenyl-1H-pyrazol-1-yl}acetic acid
• Formula: C23 H25 N3 O3
• Calculated formula: C23 H25 N3 O3
• SMILES: c1ccc(cc1)c1cc(C(=O)NCc2ccc(cc2)C(C)(C)C)n(CC(=O)O)n1
• Title of publication: 2-{5-[<i>N</i>-(4-<i>tert</i>-Butylbenzyl)carbamoyl]-3-phenyl-1<i>H</i>-pyrazol-1-yl}acetic acid
• Authors of publication: Yan-Qing Ge; Yong Xia; Wen-Liang Dong; Fang Wei; Bao-Xiang Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1287 - o1288
• a: 23.2759 ± 0.0002 Å
• b: 23.2759 ± 0.0002 Å
• c: 16.1785 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8764.99 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes