Information card for entry 1548671

Structure parameters

• Chemical name: 4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole
• Formula: C37 H28 Br Cl N8 S
• Calculated formula: C37 H28 Br Cl N8 S
• SMILES: c1(ccc(cc1)Br)c1csc(n1)N1C(CC(=N1)c1ccc(cc1)Cl)c1cn(c2ccccc2)nc1c1c(C)n(c2ccc(cc2)C)nn1
• Title of publication: 4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole
• Authors of publication: El-Hiti, Gamal A.; Mohamed, Hanan A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x180036
• a: 10.422 ± 0.0007 Å
• b: 13.4232 ± 0.0005 Å
• c: 23.8943 ± 0.0014 Å
• α: 90°
• β: 90.198 ± 0.006°
• γ: 90°
• Cell volume: 3342.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1355
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes