Information card for entry 2020570

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)acetamide
• Formula: C19 H18 Cl N3 O2
• Calculated formula: C19 H18 Cl N3 O2
• SMILES: C(=O)(NC1C(=O)N(N(C=1C)C)c1ccccc1)Cc1ccc(Cl)cc1
• Title of publication: Different molecular conformations co-exist in each of three 2-aryl-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)acetamides: hydrogen bonding in zero, one and two dimensions
• Authors of publication: Narayana, Badiadka; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• a: 10.1018 ± 0.0004 Å
• b: 10.6099 ± 0.0005 Å
• c: 18.8129 ± 0.0011 Å
• α: 100.292 ± 0.003°
• β: 91.881 ± 0.003°
• γ: 116.873 ± 0.002°
• Cell volume: 1754.78 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes