Information card for entry 2222051

Structure parameters

• Chemical name: 3-(3-Chloroanilino)-1-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)propan-1-one
• Formula: C14 H16 Cl N3 O
• Calculated formula: C14 H16 Cl N3 O
• SMILES: Clc1cc(NCCC(=O)n2nc(cc2C)C)ccc1
• Title of publication: 3-(3-Chloroanilino)-1-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)propan-1-one
• Authors of publication: Saeed, Aamer; Hussain, Shahid; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1231
• a: 14.5389 ± 0.0008 Å
• b: 7.8731 ± 0.0006 Å
• c: 12.1411 ± 0.0007 Å
• α: 90°
• β: 102.566 ± 0.005°
• γ: 90°
• Cell volume: 1356.46 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes