Information card for entry 4021747

Structure parameters

• Formula: C12 H8 N2 O
• Calculated formula: C12 H8 N2 O
• SMILES: C(#N)c1cc(c2ccccc2O)ncc1
• Title of publication: Regioselective Synthesis of 3-(2-Hydroxyaryl)pyridines via Arynes and Pyridine N-Oxides
• Authors of publication: Cristiano Raminelli; Zhijian Liu; Richard C. Larock
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4689 - 4691
• a: 7.4164 ± 0.0018 Å
• b: 12.426 ± 0.003 Å
• c: 20.103 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1852.6 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No