Information card for entry 2014922

Structure parameters

• Chemical name: 3-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(3,4,5- trimethoxyphenyl)propenone
• Formula: C22 H21 Cl N2 O4
• Calculated formula: C22 H21 Cl N2 O4
• SMILES: Clc1n(nc(c1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1)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: 7.5118 ± 0.0002 Å
• b: 8.8121 ± 0.0003 Å
• c: 15.6709 ± 0.0004 Å
• α: 81.825 ± 0.001°
• β: 82.75 ± 0.002°
• γ: 79.459 ± 0.002°
• Cell volume: 1004.1 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes