Information card for entry 1515571

Structure parameters

• Formula: C16 H12 Br2 N2
• Calculated formula: C16 H12 Br2 N2
• SMILES: Brc1c2ncc(cc2cc(Br)c1)c1c(NC)cccc1
• 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: 11.3993 ± 0.0012 Å
• b: 20.292 ± 0.002 Å
• c: 6.8679 ± 0.0007 Å
• α: 90°
• β: 116.348 ± 0.002°
• γ: 90°
• Cell volume: 1423.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No