Information card for entry 1555681

Structure parameters

• Formula: C27.5 H23.5 Br Cl1.5 N2 O8
• Calculated formula: C27.5 H23.5 Br Cl1.5 N2 O8
• SMILES: Brc1ccc(C[C@@H]2[C@@H](C)[C@@H](OC(=O)c3ccc(N(=O)=O)cc3)[C@H](OC(=O)c3ccc(N(=O)=O)cc3)C2)cc1.ClC(Cl)Cl
• Title of publication: Diastereoselective B(C6F5)3-Catalyzed Reductive Carbocyclization of Unsaturated Carbohydrates.
• Authors of publication: Bender, Trandon A.; Dabrowski, Jennifer A.; Zhong, Hongyu; Gagné, Michel R
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 4120 - 4123
• a: 9.4486 ± 0.0003 Å
• b: 11.0765 ± 0.0003 Å
• c: 16.057 ± 0.0005 Å
• α: 73.497 ± 0.002°
• β: 87.912 ± 0.002°
• γ: 72.63 ± 0.002°
• Cell volume: 1535.63 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No