Information card for entry 4113768

Structure parameters

• Formula: C13 H19 Br O3
• Calculated formula: C13 H19 Br O3
• SMILES: Br[C@@H]1[C@@](O)(C[C@@H]2[C@H](C1)[C@H](O)C(=C(C2=O)C)C)C
• Title of publication: Triflimide Activation of a Chiral Oxazaborolidine Leads to a More General Catalytic System for Enantioselective Diels-Alder Addition
• Authors of publication: Do Hyun Ryu; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 6388 - 6390
• a: 7.4249 ± 0.0009 Å
• b: 7.4721 ± 0.0009 Å
• c: 12.1184 ± 0.0015 Å
• α: 90°
• β: 99.879 ± 0.002°
• γ: 90°
• Cell volume: 662.35 ± 0.14 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0441
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No