Information card for entry 2234215

Structure parameters

• Chemical name: 1-[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol- 1-yl]butan-1-one
• Formula: C20 H21 Cl N2 O2
• Calculated formula: C20 H21 Cl N2 O2
• SMILES: Clc1ccc(cc1)C1=NN(C(C1)c1ccc(OC)cc1)C(=O)CCC
• Title of publication: 1-[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]butan-1-one
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Samshuddin, S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o975
• a: 6.7918 ± 0.0003 Å
• b: 10.8822 ± 0.0004 Å
• c: 13.2576 ± 0.0005 Å
• α: 109.202 ± 0.001°
• β: 91.396 ± 0.001°
• γ: 105.087 ± 0.001°
• Cell volume: 886.93 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0414
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes