Information card for entry 1517120

Structure parameters

• Formula: C13 H12 Br N O
• Calculated formula: C13 H12 Br N O
• SMILES: Brc1c2c(cccc2)n2C[C@@H](C)CC(=O)c12
• Title of publication: Enantioselective synthesis of polycyclic nitrogen heterocycles by rh-catalyzed alkene hydroacylation: constructing six-membered rings in the absence of chelation assistance.
• Authors of publication: Du, Xiang-Wei; Ghosh, Avipsa; Stanley, Levi M.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 4036 - 4039
• a: 6.6803 ± 0.0004 Å
• b: 10.1921 ± 0.0006 Å
• c: 16.8279 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1145.75 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No