Information card for entry 1506801

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-2,6-diphenylpyrimidine
• Formula: C23 H18 N2 O
• Calculated formula: C23 H18 N2 O
• SMILES: O(c1ccc(c2cc(nc(c3ccccc3)n2)c2ccccc2)cc1)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: 5.2746 ± 0.0003 Å
• b: 16.1821 ± 0.0008 Å
• c: 20.485 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1748.48 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No