Information card for entry 1543737

Structure parameters

• Chemical name: 1-(4-Fluorophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Formula: C13 H15 F N2 S
• Calculated formula: C13 H15 F N2 S
• SMILES: S=C1N(c2ccc(F)cc2)C(=CC(N1)(C)C)C
• Title of publication: 1-(4-Fluorophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Authors of publication: Kadir, Aisyah; Abd Malek, Normyzatul Akmal; Mohd Zaki, Hamizah; Hasbullah, Siti Aishah; Yamin, Bohari M.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161189
• a: 21.231 ± 0.003 Å
• b: 10.8714 ± 0.0014 Å
• c: 14.589 ± 0.004 Å
• α: 90°
• β: 128.524 ± 0.003°
• γ: 90°
• Cell volume: 2634.4 ± 0.9 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes