Information card for entry 4111943

Structure parameters

• Formula: C15 H19 Br O5
• Calculated formula: C15 H19 Br O5
• SMILES: Brc1c([C@@H]2OC(=O)[C@@H]([C@H]2C)C)cc(OC)c(OC)c1OC.Brc1c([C@H]2OC(=O)[C@H]([C@@H]2C)C)cc(OC)c(OC)c1OC
• Title of publication: Brønsted Acid-Catalyzed Allylboration: Short and Stereodivergent Synthesis of All Four Eupomatilone Diastereomers with Crystallographic Assignments
• Authors of publication: Siu Hong Yu; Michael J. Ferguson; Robert McDonald; Dennis G. Hall
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12808 - 12809
• a: 9.2892 ± 0.0008 Å
• b: 10.5046 ± 0.0009 Å
• c: 16.1275 ± 0.0014 Å
• α: 90°
• β: 96.198 ± 0.001°
• γ: 90°
• Cell volume: 1564.5 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No