Information card for entry 7103727

Structure parameters

• Formula: C23 H28 O6
• Calculated formula: C23 H28 O6
• SMILES: O1[C@@H]([C@@H]2C(=C3[C@@H](C=C2)[C@H]2[C@H](CC3)[C@H](CC=C2)C(=O)OC)C1=O)[C@@H]1OC(OC1)(C)C
• Title of publication: The domino intramolecular Diels-Alder approach to 16-oxasteroids
• Authors of publication: Caig I Turner; Rachel M. Williamson; Peter Turner; Michael S. Sherburn
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 7.8232 ± 0.0015 Å
• b: 8.2488 ± 0.0016 Å
• c: 15.889 ± 0.003 Å
• α: 90°
• β: 93.311 ± 0.003°
• γ: 90°
• Cell volume: 1023.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No