Information card for entry 4033750

Structure parameters

• Chemical name: 4-hydroxy-2-methylbenzonitrile
• Formula: C8 H7 N O
• Calculated formula: C8 H7 N O
• SMILES: c1(c(cc(cc1)O)C)C#N
• Title of publication: Metal-Free Regioselective Monocyanation of Hydroxy-, Alkoxy-, and Benzyloxyarenes by Potassium Thiocyanate and Silica Sulfuric Acid as a Cyanating Agent.
• Authors of publication: Sardarian, Ali Reza; Dindarloo Inaloo, Iman; Modarresi-Alam, Ali Reza; Kleinpeter, Erich; Schilde, Uwe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1748 - 1756
• a: 13.014 ± 0.0019 Å
• b: 6.953 ± 0.0006 Å
• c: 14.952 ± 0.002 Å
• α: 90°
• β: 95.305 ± 0.012°
• γ: 90°
• Cell volume: 1347.2 ± 0.3 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No