Information card for entry 2017523

Structure parameters

• Chemical name: <i>N</i>-(3-<i>tert</i>-Butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-<i>N</i>- (4-methoxybenzyl)acetamide
• Formula: C23 H27 N3 O2
• Calculated formula: C23 H27 N3 O2
• SMILES: n1(nc(cc1N(Cc1ccc(cc1)OC)C(=O)C)C(C)(C)C)c1ccccc1
• Title of publication: <i>N</i>-(3-<i>tert</i>-Butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-<i>N</i>-(4-methoxybenzyl)acetamide: a hydrogen-bonded chain of centrosymmetric rings
• Authors of publication: Castillo, Juan C.; Abonía, Rodrigo; Hursthouse, Michael B.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o64 - o66
• a: 9.8325 ± 0.0003 Å
• b: 9.8649 ± 0.0004 Å
• c: 12.0365 ± 0.0003 Å
• α: 97.468 ± 0.002°
• β: 95.512 ± 0.002°
• γ: 114.643 ± 0.001°
• Cell volume: 1037.44 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes