Information card for entry 2206311

Structure parameters

• Chemical name: 3-O-Benzoyl-1,2-O-isopropylidene-β-D-fructopyranose
• Formula: C16 H20 O7
• Calculated formula: C16 H20 O7
• SMILES: C1OC(O[C@]21OC[C@@H](O)[C@@H](O)[C@@H]2OC(=O)c1ccccc1)(C)C
• Title of publication: 3-<i>O</i>-Benzoyl-1,2-<i>O</i>-isopropylidene-β-<small>D</small>-fructopyranose
• Authors of publication: Langer, Vratislav; Mičová, Ju̇lia; Steiner, Bohumil; Koóš, Miroslav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2172 - o2174
• a: 5.5771 ± 0.0001 Å
• b: 14.6164 ± 0.0003 Å
• c: 19.2112 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1566.04 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0642
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes