Information card for entry 2214242

Structure parameters

• Chemical name: (+)-(5S)-5-[(1S)-2-Benzoyl-1-hydroxyethyl]-1,2,3,4-tetrahydrofuran-2-one
• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: O[C@H](CC(=O)c1ccccc1)[C@@H]1OC(=O)CC1.O[C@@H](CC(=O)c1ccccc1)[C@H]1OC(=O)CC1
• Title of publication: (+)-(5<i>S</i>)-5-[(1<i>S</i>)-2-Benzoyl-1-hydroxyethyl]-1,2,3,4-tetrahydrofuran-2-one
• Authors of publication: Cuthbert, Julie A.; Taylor, Dennis K.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3349 - o3349
• a: 14.6504 ± 0.0016 Å
• b: 5.5565 ± 0.0006 Å
• c: 14.7565 ± 0.0015 Å
• α: 90°
• β: 106.628 ± 0.002°
• γ: 90°
• Cell volume: 1151 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.054
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes