Information card for entry 4035023

Structure parameters

• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: COc1c(cc2c(c1)Oc1c(C(=C2)C#N)cccc1)OC
• 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: 10.2582 ± 0.0005 Å
• b: 4.6635 ± 0.0002 Å
• c: 28.4043 ± 0.0016 Å
• α: 90°
• β: 93.906 ± 0.002°
• γ: 90°
• Cell volume: 1355.68 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No