Information card for entry 7155197

Structure parameters

• Formula: C18 H16 Br N O5 S
• Calculated formula: C18 H16 Br N O5 S
• SMILES: Brc1ccc([C@@H]2[C@H](c3c(C(=O)N2S(=O)(=O)C)cccc3)C(=O)OC)cc1.Brc1ccc([C@H]2[C@@H](c3c(C(=O)N2S(=O)(=O)C)cccc3)C(=O)OC)cc1
• Title of publication: The first catalytic asymmetric cycloadditions of imines with an enolisable anhydride.
• Authors of publication: Cronin, Sarah A.; Gutiérrez Collar, Aarón; Gundala, Sivaji; Cornaggia, Claudio; Torrente, Esther; Manoni, Francesco; Botte, Astrid; Twamley, Brendan; Connon, Stephen J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 29
• Pages of publication: 6955 - 6959
• a: 8.9592 ± 0.0004 Å
• b: 13.9166 ± 0.0006 Å
• c: 14.1101 ± 0.0006 Å
• α: 90°
• β: 92.4338 ± 0.0013°
• γ: 90°
• Cell volume: 1757.68 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No