Information card for entry 2236952

Structure parameters

• Common name: 4-Methoxy-4-methyl-6-phenyltetrahydropyrimidine-2(1<i>H</i>)-thione
• Chemical name: 4-Methoxy-4-methyl-6-phenyl-1,3-diazinane-2-thione
• Formula: C12 H16 N2 O S
• Calculated formula: C12 H16 N2 O S
• SMILES: S=C1N[C@@](OC)(C[C@@H](N1)c1ccccc1)C.S=C1N[C@](OC)(C[C@H](N1)c1ccccc1)C
• Title of publication: 4-Methoxy-4-methyl-6-phenyl-1,3-diazinane-2-thione
• Authors of publication: Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S.; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3271
• a: 10.1894 ± 0.0003 Å
• b: 14.6889 ± 0.0004 Å
• c: 9.2026 ± 0.0002 Å
• α: 90°
• β: 111.719 ± 0.001°
• γ: 90°
• Cell volume: 1279.58 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes