Information card for entry 2014921

Structure parameters

• Chemical name: 3-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-methoxyphenyl)propenone
• Formula: C20 H17 Cl N2 O2
• Calculated formula: C20 H17 Cl N2 O2
• SMILES: Clc1n(nc(c1/C=C/C(=O)c1ccc(OC)cc1)C)c1ccccc1
• Title of publication: Hydrogen-bonded chains in 3-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(4-methoxyphenyl)propenone and 3-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)propenone
• Authors of publication: Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o414 - o416
• a: 12.7985 ± 0.001 Å
• b: 4.0684 ± 0.0003 Å
• c: 16.6766 ± 0.0014 Å
• α: 90°
• β: 95.918 ± 0.004°
• γ: 90°
• Cell volume: 863.71 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes