Information card for entry 2229021

Structure parameters

• Chemical name: 1-(3-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: Clc1cc(N2C(=S)NC(C=C2C)(C)C)ccc1
• Title of publication: 1-(3-Chlorophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Authors of publication: Yamin, Bohari M.; Salem, Halima Farag
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o282
• a: 8.398 ± 0.002 Å
• b: 14.93 ± 0.004 Å
• c: 11.468 ± 0.003 Å
• α: 90°
• β: 103.909 ± 0.004°
• γ: 90°
• Cell volume: 1395.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes