Information card for entry 1514278

Structure parameters

• Formula: C19 H18 O5
• Calculated formula: C19 H18 O5
• SMILES: O[C@@H]([C@H](OC(=O)C1(CC1)C(=O)O)c1ccccc1)c1ccccc1.O[C@H]([C@@H](OC(=O)C1(CC1)C(=O)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: 10.7552 ± 0.0007 Å
• b: 10.1502 ± 0.0007 Å
• c: 14.9906 ± 0.0008 Å
• α: 90°
• β: 93.447 ± 0.005°
• γ: 90°
• Cell volume: 1633.52 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No