Information card for entry 1514277

Structure parameters

• Formula: C19 H16 O4
• Calculated formula: C19 H16 O4
• SMILES: O=C1O[C@H]([C@@H](OC(=O)C21CC2)c1ccccc1)c1ccccc1.O=C1O[C@@H]([C@H](OC(=O)C21CC2)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: 9.5528 ± 0.0006 Å
• b: 10.1091 ± 0.0005 Å
• c: 16.166 ± 0.0009 Å
• α: 90°
• β: 104.844 ± 0.005°
• γ: 90°
• Cell volume: 1509.05 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No