Information card for entry 2234138

Structure parameters

• Chemical name: 1-[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol- 1-yl]ethanone
• Formula: C18 H17 Cl N2 O2
• Calculated formula: C18 H17 Cl N2 O2
• SMILES: Clc1ccc(cc1)C1=NN(C(C1)c1ccc(OC)cc1)C(=O)C
• Title of publication: 1-[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
• 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: o1023
• a: 9.3473 ± 0.0004 Å
• b: 9.4418 ± 0.0004 Å
• c: 19.784 ± 0.0007 Å
• α: 90°
• β: 113.83 ± 0.002°
• γ: 90°
• Cell volume: 1597.19 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0448
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes