Information card for entry 4029016

Structure parameters

• Formula: C15 H11 N3 O S
• Calculated formula: C15 H11 N3 O S
• SMILES: s1c(c(c(c1N(C)C)C(=O)c1ccccc1)C#N)C#N
• 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: 8.1738 ± 0.0011 Å
• b: 21.296 ± 0.003 Å
• c: 8.4023 ± 0.0011 Å
• α: 90°
• β: 109.477 ± 0.003°
• γ: 90°
• Cell volume: 1378.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No