Information card for entry 4125540

Structure parameters

• Formula: C19 H14 Br N O4
• Calculated formula: C19 H14 Br N O4
• SMILES: Brc1c([C@H]2c3c4cc(OC)ccc4ccc3O[C@@H]2N(=O)=O)cccc1
• Title of publication: Enantioselective Syntheses of Furan Atropisomers by an Oxidative Central-to-Axial Chirality Conversion Strategy.
• Authors of publication: Raut, Vivek S.; Jean, Marion; Vanthuyne, Nicolas; Roussel, Christian; Constantieux, Thierry; Bressy, Cyril; Bugaut, Xavier; Bonne, Damien; Rodriguez, Jean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 6
• Pages of publication: 2140 - 2143
• a: 18.09886 ± 0.00014 Å
• b: 18.09886 ± 0.00014 Å
• c: 13.84162 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3926.63 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No