Information card for entry 2225154

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Formula: C13 H15 Cl N2 S
• Calculated formula: C13 H15 Cl N2 S
• SMILES: S=C1N(C(=CC(N1)(C)C)C)c1ccc(Cl)cc1
• Title of publication: 1-(4-Chlorophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Authors of publication: Saeed, Aamer; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o440
• a: 20.671 ± 0.0018 Å
• b: 10.8343 ± 0.001 Å
• c: 14.8619 ± 0.0013 Å
• α: 90°
• β: 126.026 ± 0.005°
• γ: 90°
• Cell volume: 2691.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.093
• 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