Information card for entry 1555682

Structure parameters

• Formula: C13 H17 Br O3
• Calculated formula: C13 H17 Br O3
• SMILES: C(=C\[C@@H](C)[C@H]([C@@H](CO)O)O)/c1ccc(cc1)Br
• 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: 5.804 ± 0.0002 Å
• b: 7.1933 ± 0.0002 Å
• c: 15.2241 ± 0.0005 Å
• α: 90°
• β: 94.904 ± 0.001°
• γ: 90°
• Cell volume: 633.28 ± 0.03 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No