Information card for entry 1515500

Structure parameters

• Formula: C17 H16 Br N O2
• Calculated formula: C17 H16 Br N O2
• SMILES: Brc1ccc([C@H]2OC(=O)c3ccccc3N(CC2)C)cc1
• Title of publication: Nitrogen-directed ketone hydroacylation: Enantioselective synthesis of benzoxazecinones
• Authors of publication: Khan, Hasan A.; Kou, Kevin G. M.; Dong, Vy M.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 407
• a: 7.298 ± 0.0004 Å
• b: 12.069 ± 0.0004 Å
• c: 16.9434 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1492.37 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0544
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0842
• 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