Information card for entry 2202162

Structure parameters

• Formula: C28 H24 O9
• Calculated formula: C28 H24 O9
• SMILES: O([C@H]1O[C@@H](C(=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)C
• Title of publication: Methyl 2,3,6-tri-<i>O</i>-benzoyl-α-<small>D</small>-<i>xylo</i>-hexopyranosid-4-ulose
• Authors of publication: Olivier Renaudet; Pascal Dumy; Christian Philouze; Marie-Thérèse Averbuch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o283 - o284
• a: 8.848 ± 0.005 Å
• b: 12.843 ± 0.002 Å
• c: 21.551 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2448.9 ± 1.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0646
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections: 0.0346
• Weighted residual factors for all reflections included in the refinement: 0.0346
• Goodness-of-fit parameter for all reflections: 1.93
• Goodness-of-fit parameter for all reflections included in the refinement: 1.93
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes