Information card for entry 4111946

Structure parameters

• Formula: C22 H24 O7
• Calculated formula: C22 H24 O7
• SMILES: O1C(=O)[C@H]([C@@H]([C@H]1c1c(c(OC)c(OC)c(OC)c1)c1cc2OCOc2cc1)C)C.O1C(=O)[C@@H]([C@H]([C@@H]1c1c(c(OC)c(OC)c(OC)c1)c1cc2OCOc2cc1)C)C
• 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: 7.8495 ± 0.0009 Å
• b: 33.138 ± 0.004 Å
• c: 7.8963 ± 0.0009 Å
• α: 90°
• β: 102.652 ± 0.002°
• γ: 90°
• Cell volume: 2004.1 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• 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: 0.1168
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No