Information card for entry 1506800

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione
• Formula: C13 H16 N2 O S
• Calculated formula: C13 H16 N2 O S
• SMILES: S=C1NC(=C(C(N1)c1ccc(OC)cc1)C)C
• Title of publication: Traceless Solid-Phase Synthesis of Nitrogen-Containing Heterocycles and Their Biological Evaluations as Inhibitors of Neuronal Sodium Channels
• Authors of publication: Kong, Kah-Hoe; Chen, Yu; Ma, Xiang; Chui, Wai Keung; Lam, Yulin
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 928
• a: 12.7346 ± 0.0017 Å
• b: 6.0351 ± 0.0008 Å
• c: 16.4 ± 0.002 Å
• α: 90°
• β: 99.31 ± 0.003°
• γ: 90°
• Cell volume: 1243.8 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No