Information card for entry 1553965

Structure parameters

• Formula: C10 H8 N4
• Calculated formula: C10 H8 N4
• SMILES: c1ccnc(n1)n1cccc1CC#N
• Title of publication: Iron(ii)-catalyzed C-2 cyanomethylation of indoles and pyrroles via direct oxidative cross-dehydrogenative coupling with acetonitrile derivatives
• Authors of publication: Qiao, Kai; Zhang, Dong; Zhang, Kai; Yuan, Xin; Zheng, Ming-Wei; Guo, Tian-Fo; Fang, Zheng; Wan, Li; Guo, Kai
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1129
• a: 4.3504 ± 0.0004 Å
• b: 24.437 ± 0.002 Å
• c: 8.5476 ± 0.0007 Å
• α: 90°
• β: 102.442 ± 0.002°
• γ: 90°
• Cell volume: 887.36 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No