Information card for entry 7109636

Structure parameters

• Formula: C9 H14 O5
• Calculated formula: C9 H14 O5
• SMILES: [C@]12(OC[C@@H](O1)CC[C@H]2C(=O)OC)OC.[C@@]12(OC[C@H](O1)CC[C@@H]2C(=O)OC)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: 11.96 ± 0.003 Å
• b: 10.526 ± 0.002 Å
• c: 15.425 ± 0.004 Å
• α: 90°
• β: 101.368 ± 0.002°
• γ: 90°
• Cell volume: 1903.8 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1321
• 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