Information card for entry 7109639

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: 8.6092 ± 0.001 Å
• b: 13.784 ± 0.0015 Å
• c: 13.9589 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1656.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No