Information card for entry 2220866

Structure parameters

• Chemical name: (1<i>S</i>)-1,2-<i>O</i>-Benzylidene-α-<i>D</i>-glucurono-6,3-lactone
• Formula: C13 H12 O6
• Calculated formula: C13 H12 O6
• SMILES: O=C1O[C@H]2[C@@H]([C@@H]1O)O[C@H]1[C@@H]2O[C@@H](O1)c1ccccc1
• Title of publication: (1<i>S</i>)-1,2-<i>O</i>-Benzylidene-α-<small>D</small>-glucurono-6,3-lactone
• Authors of publication: Jenkinson, Sarah F.; Best, Daniel; Weymouth-Wilson, Alexander C.; Clarkson, Robert A.; Fleet, George W. J.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o414 - o415
• a: 5.6329 ± 0.0001 Å
• b: 7.8943 ± 0.0002 Å
• c: 13.3182 ± 0.0003 Å
• α: 90°
• β: 99.9545 ± 0.0009°
• γ: 90°
• Cell volume: 583.32 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for all reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9573
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes