Information card for entry 4028823

Structure parameters

• Formula: C10 H10 O3
• Calculated formula: C10 H10 O3
• SMILES: O1CC(=O)[C@@H]1[C@@H](O)c1ccccc1.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: 5.91473 ± 0.00014 Å
• b: 17.3076 ± 0.0005 Å
• c: 8.6214 ± 0.0002 Å
• α: 90°
• β: 100.809 ± 0.002°
• γ: 90°
• Cell volume: 866.91 ± 0.04 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: 0.0408
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes