Information card for entry 4036217

Structure parameters

• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O([C@@H]1[C@H](O)CCC=C1C(=O)OC)c1ccccc1
• Title of publication: Regiodivergent addition of phenols to allylic oxides.
• Authors of publication: Vaccarello, David N.; Moschitto, Matthew J.; Lewis, Chad A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 5252 - 5259
• a: 8.169 ± 0.0004 Å
• b: 8.3603 ± 0.0004 Å
• c: 18.233 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1245.23 ± 0.11 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No