Information card for entry 1515568

Structure parameters

• Formula: C16 H12 N2
• Calculated formula: C16 H12 N2
• SMILES: Cn1c2ccccc2cc2c1nc1c2cccc1
• Title of publication: Divergent reactions of indoles with aminobenzaldehydes: indole ring-opening vs. annulation and facile synthesis of neocryptolepine
• Authors of publication: Vecchione, Matthew K.; Sun, Aaron X.; Seidel, Daniel
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2178
• a: 54.319 ± 0.008 Å
• b: 4.7958 ± 0.0007 Å
• c: 18.476 ± 0.003 Å
• α: 90°
• β: 109.058 ± 0.002°
• γ: 90°
• Cell volume: 4549.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No