Information card for entry 2225417

Structure parameters

• Chemical name: 4,4,6-Trimethyl-1-(3-methylphenyl)-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Formula: C14 H18 N2 S
• Calculated formula: C14 H18 N2 S
• SMILES: Cc1cccc(c1)N1C(=S)NC(C=C1C)(C)C
• Title of publication: 4,4,6-Trimethyl-1-(3-methylphenyl)-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Authors of publication: Saeed, Aamer; Khera, Rasheed Ahmad; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o635
• a: 10.5904 ± 0.0003 Å
• b: 16.9189 ± 0.0005 Å
• c: 30.5713 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5477.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.09
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes