Information card for entry 1550647

Structure parameters

• Chemical name: 2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)thiazole
• Formula: C28 H23 F N6 S
• Calculated formula: C28 H23 F N6 S
• SMILES: c1(ccccc1)n1c(C)c(c2csc(n2)N2[C@H](CC(=N2)c2ccc(cc2)C)c2ccc(cc2)F)nn1
• Title of publication: 2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)thiazole
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Yousif, Emad; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 2
• Pages of publication: x190240
• a: 6.493 ± 0.0007 Å
• b: 13.8065 ± 0.001 Å
• c: 27.539 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2468.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes