Information card for entry 7151851

Structure parameters

• Formula: C12 H13 N3
• Calculated formula: C12 H13 N3
• SMILES: c12ccccc1n(c(c2C#N)C)N(C)C
• Title of publication: Oxidative aromatic C-N bond formation: convenient synthesis of N-amino-3-nitrile-indoles via FeBr3-mediated intramolecular cyclization.
• Authors of publication: Zheng, Zisheng; Tang, Lina; Fan, Yanfeng; Qi, Xiuxiang; Du, Yunfei; Zhang-Negrerie, Daisy
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3714 - 3725
• a: 8.8268 ± 0.0018 Å
• b: 8.9764 ± 0.0018 Å
• c: 16.501 ± 0.003 Å
• α: 99.27 ± 0.03°
• β: 96.72 ± 0.03°
• γ: 118.09 ± 0.03°
• Cell volume: 1110.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No