Information card for entry 1506802

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-5,6-dimethyl-2-phenylpyrimidine
• Formula: C14 H12 N4 O4 S
• Calculated formula: C14 H12 N4 O4 S
• SMILES: S(=O)(=O)(n1c(N(C(=O)C)C(=O)C)c(C#N)cn1)c1ccccc1
• 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: 8.11 ± 0.0006 Å
• b: 17.9243 ± 0.0014 Å
• c: 21.3183 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3099 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No