Information card for entry 4125539

Structure parameters

• Formula: C24 H16 N2 O6
• Calculated formula: C24 H16 N2 O6
• SMILES: O=C1Oc2ccccc2c2oc(N(=O)=O)c(c12)c1c2ccccc2ccc1OC.N#CC
• 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: 6.75939 ± 0.00009 Å
• b: 10.99247 ± 0.00011 Å
• c: 27.3555 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2032.58 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0305
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No