Information card for entry 2230797

Structure parameters

• Chemical name: 3,5-Di-<i>O</i>-benzoyl-1,2-<i>O</i>-isopropylidene- α-D-<i>ribo</i>-hexos-3-ulo-1,4:3,6-difuranose
• Formula: C23 H22 O8
• Calculated formula: C23 H22 O8
• SMILES: O=C(c1ccccc1)O[C@@H]1CO[C@]2([C@@H]1O[C@H]1[C@@H]2OC(O1)(C)C)OC(=O)c1ccccc1
• Title of publication: 3,5-Di-<i>O</i>-benzoyl-1,2-<i>O</i>-isopropylidene-α-<small>D</small>-<i>ribo</i>-hexos-3-ulo-1,4:3,6-difuranose
• Authors of publication: Zhang, Qiurong; Chen, Xuebin; Zhu, Nan; Jiang, Tengfei; Liu, Hongmin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1800
• a: 6.05837 ± 0.0001 Å
• b: 8.33827 ± 0.00014 Å
• c: 40.9992 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2071.13 ± 0.06 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 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: 0.0376
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes