Information card for entry 2017630

Structure parameters

• Chemical name: <i>N</i>-(3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-2-chloro- <i>N</i>-(4-chlorobenzyl)acetamide
• Formula: C22 H23 Cl2 N3 O
• Calculated formula: C22 H23 Cl2 N3 O
• SMILES: n1(nc(cc1N(Cc1ccc(cc1)Cl)C(=O)CCl)C(C)(C)C)c1ccccc1
• Title of publication: Hydrogen-bonding patterns in three substituted <i>N</i>-benzyl-<i>N</i>-(3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)acetamides
• Authors of publication: López, Gerson; Jaramillo, L. Marina; Abonia, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o168 - o173
• a: 10.12 ± 0.002 Å
• b: 10.7732 ± 0.0018 Å
• c: 19.2751 ± 0.0014 Å
• α: 90°
• β: 95.662 ± 0.009°
• γ: 90°
• Cell volume: 2091.2 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes