Information card for entry 7151656

Structure parameters

• Formula: C14 H15 Br2 N O
• Calculated formula: C14 H15 Br2 N O
• SMILES: Brc1c2C3CCC(=O)N3CCCCc2cc(Br)c1
• Title of publication: A novel synthesis of (di)-benzazocinones via an endocyclic N-acyliminium ion cyclisation.
• Authors of publication: King, Frank D.; Aliev, Abil E.; Caddick, Stephen; Tocher, D. A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1547 - 1554
• a: 5.6309 ± 0.001 Å
• b: 8.4895 ± 0.0016 Å
• c: 14.66 ± 0.003 Å
• α: 88.759 ± 0.003°
• β: 84.82 ± 0.003°
• γ: 73.866 ± 0.003°
• Cell volume: 670.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.755
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No