Information card for entry 4111947

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: 7.6045 ± 0.001 Å
• b: 8.7072 ± 0.0012 Å
• c: 15.59 ± 0.002 Å
• α: 75.876 ± 0.002°
• β: 82.717 ± 0.002°
• γ: 80.088 ± 0.002°
• Cell volume: 982.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No