Information card for entry 2213140

Structure parameters

• Chemical name: 1-{6-(4-Chlorophenyl)-1-[(6-chloropyridin-3-yl)methyl]- 2-[(6-chloropyridin-3-yl)methylsulfanyl]-4-methyl-1,6-dihydropyrimidin- 5-yl}ethanone
• Formula: C25 H21 Cl3 N4 O S
• Calculated formula: C25 H21 Cl3 N4 O S
• SMILES: c1(ccc(cn1)CN1C(=NC(=C(C1c1ccc(cc1)Cl)C(=O)C)C)SCc1ccc(Cl)nc1)Cl
• Title of publication: 1-{6-(4-Chlorophenyl)-1-[(6-chloropyridin-3-yl)methyl]-2-[(6-chloropyridin-3-yl)methylsulfanyl]-4-methyl-1,6-dihydropyrimidin-5-yl}ethanone
• Authors of publication: Xiao-Fei Zhu; De-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2506 - o2507
• a: 10.2887 ± 0.0011 Å
• b: 11.1487 ± 0.0012 Å
• c: 12.6386 ± 0.0013 Å
• α: 104.74 ± 0.002°
• β: 95.725 ± 0.002°
• γ: 116.332 ± 0.002°
• Cell volume: 1218.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes