Information card for entry 4024848

Structure parameters

• Formula: C17 H14 N2 O
• Calculated formula: C17 H14 N2 O
• SMILES: O(c1ncccn1)c1cc(ccc1c1ccccc1)C
• Title of publication: Ortho-Functionalization of 2-Phenoxypyrimidines via Palladium-Catalyzed C-H Bond Activation
• Authors of publication: Shaojin Gu; Chao Chen; Wanzhi Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7203 - 7206
• a: 7.5838 ± 0.0011 Å
• b: 15.5338 ± 0.0018 Å
• c: 11.9932 ± 0.0014 Å
• α: 90°
• β: 105.222 ± 0.001°
• γ: 90°
• Cell volume: 1363.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1552
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No