Information card for entry 1515570

Structure parameters

• Formula: C15 H10 Br2 N2
• Calculated formula: C15 H10 Br2 N2
• SMILES: Brc1c2ncc(cc2cc(Br)c1)c1c(N)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: 18.7505 ± 0.0012 Å
• b: 7.0987 ± 0.0004 Å
• c: 20.0419 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2667.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No