Information card for entry 2237914

Structure parameters

• Chemical name: 1-[3-(2-Benzyloxy-6-hydroxy-4-methylphenyl)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]propane-1-one
• Formula: C28 H24 F6 N2 O3
• Calculated formula: C28 H24 F6 N2 O3
• SMILES: N1(N=C(CC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(cc(cc1OCc1ccccc1)C)O)C(=O)CC
• Title of publication: 1-[3-(2-Benzyloxy-6-hydroxy-4-methylphenyl)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]propane-1-one
• Authors of publication: Patel, U. H.; Gandhi, S. A.; Barot, V. M.; Varma, N. V. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o840
• a: 4.8822 ± 0.0002 Å
• b: 23.4752 ± 0.0009 Å
• c: 22.4311 ± 0.0009 Å
• α: 90°
• β: 91.494 ± 0.002°
• γ: 90°
• Cell volume: 2569.97 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.2097
• Weighted residual factors for all reflections included in the refinement: 0.246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes