Information card for entry 1543539

Structure parameters

• Chemical name: (4<i>S</i>,5<i>R</i>)-3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-4-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C23 H21 Cl N2 O
• Calculated formula: C23 H21 Cl N2 O
• SMILES: Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(OC)cc3)[C@@H]2C)cc1.Clc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(OC)cc3)[C@H]2C)cc1
• Title of publication: (4<i>S</i>,5<i>R</i>)-3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-4-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Ben Soumane, Yahya; Baouid, Abdesselam; El Hadrami, El Mestafa; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x161022
• a: 19.564 ± 0.016 Å
• b: 9.127 ± 0.008 Å
• c: 11.001 ± 0.01 Å
• α: 90°
• β: 94.88 ± 0.04°
• γ: 90°
• Cell volume: 1957 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1321
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes