Information card for entry 1514280

Structure parameters

• Formula: C19 H16 O4
• Calculated formula: C19 H16 O4
• SMILES: O1[C@H]([C@H](OC(=O)C2(C1=O)CC2)c1ccccc1)c1ccccc1.O1[C@@H]([C@@H](OC(=O)C2(C1=O)CC2)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: 13.4714 ± 0.0004 Å
• b: 5.8443 ± 0.0002 Å
• c: 19.1637 ± 0.0006 Å
• α: 90°
• β: 103.276 ± 0.003°
• γ: 90°
• Cell volume: 1468.45 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No