Information card for entry 2235578

Structure parameters

• Chemical name: 2-[(4-Chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)pyrimidine- 5-carbonitrile
• Formula: C22 H20 Cl N3 S2
• Calculated formula: C22 H20 Cl N3 S2
• SMILES: S(c1nc(SCc2ccc(Cl)cc2)nc(c1C#N)CC(C)C)c1ccccc1
• Title of publication: 2-[(4-Chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)pyrimidine-5-carbonitrile
• Authors of publication: El-Emam, Ali A.; Al-Deeb, Omar A.; Al-Turkistani, Abdulghafoor A.; 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: o2055 - o2056
• a: 13.7771 ± 0.0002 Å
• b: 8.4961 ± 0.0001 Å
• c: 18.5878 ± 0.0002 Å
• α: 90°
• β: 97.559 ± 0.001°
• γ: 90°
• Cell volume: 2156.82 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes