Information card for entry 1514279

Structure parameters

• Formula: C19 H18 O5
• Calculated formula: C19 H18 O5
• SMILES: O=C(O)C1(CC1)C(=O)O[C@@H]([C@@H](O)c1ccccc1)c1ccccc1
• Title of publication: Mechanistic insights into the malonoyl peroxide syn-dihydroxylation of alkenes
• Authors of publication: Rawling, Michael J.; Rowley, Julian H.; Campbell, Matthew; Kennedy, Alan R.; Parkinson, John A.; Tomkinson, Nicholas C. O.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1777
• a: 5.6981 ± 0.0007 Å
• b: 8.6185 ± 0.0007 Å
• c: 32.841 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1612.8 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No