Information card for entry 7152446

Structure parameters

• Formula: C18 H13 Br F3 N O
• Calculated formula: C18 H13 Br F3 N O
• SMILES: Brc1ccc2N(C(=O)C(F)(F)F)[C@@H](C=CCc2c1)c1ccccc1
• Title of publication: Enantioselective synthesis of 2,5-dihydrobenzo[b]azepine derivatives via iridium-catalyzed asymmetric allylic amination with 2-allylanilines and ring-closing-metathesis reaction.
• Authors of publication: Ye, Ke-Yin; Dai, Li-Xin; You, Shu-Li
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 5932 - 5939
• a: 8.2256 ± 0.0014 Å
• b: 11.0205 ± 0.0018 Å
• c: 18.212 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1650.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No