Information card for entry 4029015

Structure parameters

• Formula: C22 H16 N2 O4
• Calculated formula: C22 H16 N2 O4
• SMILES: N#Cc1oc(c(c1C#N)C(=O)OC)c1ccccc1OCc1ccc(cc1)C
• Title of publication: DDQ-Mediated Oxidative Coupling: An Approach to 2,3-Dicyanofuran (Thiophene).
• Authors of publication: Wang, Zheng-Lin; Li, Hong-Liang; Ge, Li-Shi; An, Xing-Lan; Zhang, Zi-Gang; Luo, Xiaoyan; Fossey, John S.; Deng, Wei-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1156
• a: 10.7714 ± 0.0011 Å
• b: 7.8126 ± 0.0008 Å
• c: 11.5206 ± 0.0012 Å
• α: 90°
• β: 106.574 ± 0.002°
• γ: 90°
• Cell volume: 929.21 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No