Information card for entry 4125541

Structure parameters

• Formula: C19 H12 Br N O4
• Calculated formula: C19 H12 Br N O4
• SMILES: Brc1c(c2c3c4cc(OC)ccc4ccc3oc2N(=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: 9.95597 ± 0.00012 Å
• b: 7.08249 ± 0.00009 Å
• c: 11.73782 ± 0.00013 Å
• α: 90°
• β: 94.2701 ± 0.0011°
• γ: 90°
• Cell volume: 825.372 ± 0.017 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No