Information card for entry 2214828

Structure parameters

• Chemical name: 1-{1-[(2-Chlorothiazol-5-yl)methyl]-2-[(2-chlorothiazol-5-yl)methylsulfanyl]- 4-methyl-6-phenyl-1,6-dihydropyrimidin-5-yl}ethanone
• Formula: C21 H18 Cl2 N4 O S3
• Calculated formula: C21 H18 Cl2 N4 O S3
• SMILES: c1(ccccc1)C1C(=C(N=C(N1Cc1cnc(Cl)s1)SCc1cnc(Cl)s1)C)C(=O)C
• Title of publication: 1-{1-[(2-Chlorothiazol-5-yl)methyl]-2-[(2-chlorothiazol-5-yl)methylsulfanyl]-4-methyl-6-phenyl-1,6-dihydropyrimidin-5-yl}ethanone
• Authors of publication: Xiao-Fei Zhu; De-Qing Shi; Fang Luo; Zhi-Fang Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3516 - o3516
• a: 10.6123 ± 0.0005 Å
• b: 18.7414 ± 0.0006 Å
• c: 12.4631 ± 0.0009 Å
• α: 90°
• β: 113.82 ± 0.001°
• γ: 90°
• Cell volume: 2267.6 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes