Information card for entry 2213221

Structure parameters

• Chemical name: 4,5,6-trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1H)-thione
• Formula: C13 H16 N2 S
• Calculated formula: C13 H16 N2 S
• SMILES: S=C1N(c2ccccc2)C(=CC(N1)(C)C)C
• Title of publication: A new triclinic polymorph of 4,5,6-trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Authors of publication: Ismail, Nur Liyana; Othman, Eliyanti; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2442 - o2443
• a: 8.486 ± 0.002 Å
• b: 8.649 ± 0.002 Å
• c: 10.336 ± 0.003 Å
• α: 108.598 ± 0.004°
• β: 103.053 ± 0.004°
• γ: 107.937 ± 0.004°
• Cell volume: 638.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes