Information card for entry 2235444

Structure parameters

• Chemical name: 2-[(4-Chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3- (trifluoromethyl)anilino]pyrimidine-5-carbonitrile
• Formula: C23 H20 Cl F3 N4 S
• Calculated formula: C23 H20 Cl F3 N4 S
• SMILES: Clc1ccc(CSc2nc(c(c(n2)Nc2cccc(c2)C(F)(F)F)C#N)CC(C)C)cc1
• Title of publication: 2-[(4-Chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbonitrile
• Authors of publication: El-Emam, Ali A.; Al-Deeb, Omar A.; El-Brollosy, Nasser R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2059 - o2060
• a: 15.3906 ± 0.0006 Å
• b: 15.704 ± 0.0007 Å
• c: 15.9129 ± 0.0007 Å
• α: 89.568 ± 0.003°
• β: 74.825 ± 0.004°
• γ: 62.98 ± 0.004°
• Cell volume: 3278.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes