Information card for entry 2204899

Structure parameters

• Chemical name: 4,4,6-Trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1H)-thione
• Formula: C13 H16 N2 S
• Calculated formula: C13 H16 N2 S
• SMILES: S=C1NC(C)(C)C=C(N1c1ccccc1)C
• Title of publication: 4,4,6-Trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Authors of publication: Yamin, Bohari M.; Kasim, Noor Azilah M.; Hamzah, Noraini
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o55 - o57
• a: 10.0407 ± 0.0016 Å
• b: 17.007 ± 0.003 Å
• c: 30.197 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5156.5 ± 1.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No