Information card for entry 7150820

Structure parameters

• Formula: C11 H16 O4
• Calculated formula: C11 H16 O4
• SMILES: O=C1O[C@@H]([C@@H](O)[C@@H](O)CC=CCC1)C=C
• Title of publication: The Claisen rearrangement approach to fused bicyclic medium-ring oxacycles
• Authors of publication: Burton, Jonathan W.; Anderson, Edward A.; O'Sullivan, Paul T.; Collins, Ian; Davies, John E.; Bond, Andrew D.; Feeder, Neil; Holmes, Andrew B.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 693 - 702
• a: 14.3428 ± 0.0007 Å
• b: 14.3428 ± 0.0007 Å
• c: 8.9246 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1589.96 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.6884 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No