Information card for entry 4028822

Structure parameters

• Formula: C10 H10 O3
• Calculated formula: C10 H10 O3
• SMILES: O1CC(=O)[C@H]1[C@@H](O)c1ccccc1
• Title of publication: Asymmetric Synthesis of 2-Substituted Oxetan-3-ones via Metalated SAMP/RAMP Hydrazones
• Authors of publication: Joanna V. Geden; Benjamin O. Beasley; Guy J. Clarkson; Michael Shipman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12243 - 12250
• a: 8.2592 ± 0.0002 Å
• b: 5.45466 ± 0.00016 Å
• c: 38.5981 ± 0.001 Å
• α: 90°
• β: 91.672 ± 0.003°
• γ: 90°
• Cell volume: 1738.15 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.0473
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes