Information card for entry 2223155

Structure parameters

• Formula: C13 H14 O5
• Calculated formula: C13 H14 O5
• SMILES: O1[C@@H]([C@H]2O[C@@H](O[C@]2(C1=O)C)c1ccccc1)CO
• Title of publication: 2,3-<i>O</i>-(<i>S</i>)-Benzylidene-2-<i>C</i>-methyl-<small>D</small>-ribono-1,4-lactone
• Authors of publication: Booth, K. Victoria; Jenkinson, Sarah F.; Fleet, George W. J.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2199
• a: 8.617 ± 0.0002 Å
• b: 10.4615 ± 0.0003 Å
• c: 13.2693 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1196.18 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0404
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9608
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes