Information card for entry 2016320

Structure parameters

• Chemical name: (5S)-3-(4-chlorophenyl)-5-(3-fluoro-4-phenoxyphenyl)-1-phenyl- 4,5-dihydro-1H-pyrazole
• Formula: C27 H20 Cl F N2 O
• Calculated formula: C27 H20 Cl F N2 O
• SMILES: Clc1ccc(C2=NN(C(C2)c2ccc(F)c(Oc3ccccc3)c2)c2ccccc2)cc1
• Title of publication: Four substituted pyrazolines
• Authors of publication: Chopra, Deepak; Mohan, T. P.; Vishalakshi, B; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o746 - o750
• a: 17.728 ± 0.003 Å
• b: 11.0132 ± 0.0017 Å
• c: 11.2709 ± 0.0017 Å
• α: 90°
• β: 95.729 ± 0.003°
• γ: 90°
• Cell volume: 2189.6 ± 0.6 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• 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: 0.1486
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes