Information card for entry 1517195

Structure parameters

• Formula: C16 H12 Br N O
• Calculated formula: C16 H12 Br N O
• SMILES: Brc1ccc2c(N=C(O[C@@H]2C=C)c2ccccc2)c1
• Title of publication: Asymmetric synthesis of N,O-heterocycles via enantioselective iridium-catalysed intramolecular allylic amidation
• Authors of publication: Zhao, Depeng; Fañanás-Mastral, Martín; Chang, Mu-Chieh; Otten, Edwin; Feringa, Ben L.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4216
• a: 6.3154 ± 0.0005 Å
• b: 8.1371 ± 0.0007 Å
• c: 14.3362 ± 0.0012 Å
• α: 85.222 ± 0.003°
• β: 78.52 ± 0.003°
• γ: 70.043 ± 0.003°
• Cell volume: 678.53 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No