Information card for entry 2235259

Structure parameters

• Chemical name: 4-{1-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-4,5-dihydro- 1<i>H</i>-pyrazol-3-yl}-5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole
• Formula: C28 H22 Br F N6 S
• Calculated formula: C28 H22 Br F N6 S
• SMILES: Brc1ccc(c2nc(sc2)N2N=C(c3nnn(c4ccc(cc4)C)c3C)C[C@@H]2c2ccc(F)cc2)cc1
• Title of publication: 4-{1-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl}-5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole
• Authors of publication: Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1956 - o1957
• a: 11.3476 ± 0.0007 Å
• b: 14.0549 ± 0.0008 Å
• c: 15.954 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2544.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes