Information card for entry 2016322

Structure parameters

• Chemical name: (5S)-5-(3-fluoro-4-phenoxyphenyl)-3-(4-methoxyphenyl)-1-phenyl- 4,5-dihydro-1H-pyrazole
• Formula: C28 H23 F N2 O2
• Calculated formula: C28 H23 F N2 O2
• SMILES: Fc1ccc(C2N(N=C(C2)c2ccc(OC)cc2)c2ccccc2)cc1Oc1ccccc1
• 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: 20.274 ± 0.004 Å
• b: 5.7588 ± 0.0012 Å
• c: 21.241 ± 0.004 Å
• α: 90°
• β: 116.438 ± 0.004°
• γ: 90°
• Cell volume: 2220.6 ± 0.8 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.098
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes