Information card for entry 7150819

Structure parameters

• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: O=C1O[C@@H]2[C@H](OC(=O)CCC=CC2)C=CCC1
• 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: 7.72 ± 0.004 Å
• b: 6.415 ± 0.003 Å
• c: 12.126 ± 0.005 Å
• α: 90°
• β: 96.616 ± 0.011°
• γ: 90°
• Cell volume: 596.5 ± 0.5 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: 0.0603
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.6891 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No