Information card for entry 2224985

Structure parameters

• Chemical name: 6-Chloro-3-[5-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]- 2-methyl-4-phenylquinoline
• Formula: C31 H23 Cl F N3
• Calculated formula: C31 H23 Cl F N3
• SMILES: Clc1ccc2nc(c(c(c2c1)c1ccccc1)C1=NN(C(C1)c1ccc(F)cc1)c1ccccc1)C
• Title of publication: 6-Chloro-3-[5-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-2-methyl-4-phenylquinoline
• Authors of publication: Loh, Wan-Sin; Fun, Hoong-Kun; Sarveswari, S.; Vijayakumar, V.; Reddy, B. Palakshi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o304
• a: 9.4303 ± 0.0002 Å
• b: 28.2155 ± 0.0006 Å
• c: 9.6028 ± 0.0002 Å
• α: 90°
• β: 106.636 ± 0.001°
• γ: 90°
• Cell volume: 2448.17 ± 0.09 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.086
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes