Information card for entry 4026867

Structure parameters

• Formula: C15 H20 O5
• Calculated formula: C15 H20 O5
• SMILES: O1C(=O)[C@@H](C)[C@H](O)[C@]1(CO)CCOCc1ccccc1
• Title of publication: Dihydroxylation-Based Approach for the Asymmetric Syntheses of Hydroxy-γ-butyrolactones
• Authors of publication: Jennifer Peed; Iwan R. Davies; Lucy R. Peacock; James E. Taylor; Gabriele Kociok-Köhn; Steven D. Bull
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 543 - 555
• a: 5.8808 ± 0.0002 Å
• b: 11.1665 ± 0.0002 Å
• c: 21.9865 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1443.81 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No