Information card for entry 7109638

Structure parameters

• Formula: C18 H24 O5
• Calculated formula: C18 H24 O5
• SMILES: [C@]12(O[C@H]([C@@H](O1)CC[C@]2(Cc1ccccc1)C(=O)OC)CC)OC.[C@@]12(O[C@@H]([C@H](O1)CC[C@@]2(Cc1ccccc1)C(=O)OC)CC)OC
• Title of publication: A mild Lewis acid mediated epoxy-ester to bicyclic ortho ester rearrangement
• Authors of publication: Awais Ahmed; Steven D. R. Christie; Mark R. J. Elsegood; Gareth J. Pritchard
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7489
• a: 13.2706 ± 0.0009 Å
• b: 7.5565 ± 0.0005 Å
• c: 17.6919 ± 0.0013 Å
• α: 90°
• β: 109.897 ± 0.001°
• γ: 90°
• Cell volume: 1668.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No