Information card for entry 4035022

Structure parameters

• Formula: C19 H11 N O
• Calculated formula: C19 H11 N O
• SMILES: c1(c2c3ccccc3ccc2)c(C#N)c2ccccc2o1
• Title of publication: Copper-Catalyzed Cascade Synthesis of 2-Aryl-3-cyanobenzofuran and Dibenzo[ b, f]oxepine-10-carbonitrile Derivatives.
• Authors of publication: Villuri, Bharath Kumar; Ichake, Sachin S.; Reddy, Sabbasani Rajasekhara; Kavala, Veerababurao; Bandi, Vijayalakshmi; Kuo, Chun-Wei; Yao, Ching-Fa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10241 - 10247
• a: 3.8804 ± 0.0006 Å
• b: 15.393 ± 0.003 Å
• c: 22.337 ± 0.004 Å
• α: 90°
• β: 94.074 ± 0.005°
• γ: 90°
• Cell volume: 1330.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No