Information card for entry 2012227

Structure parameters

• Chemical name: 3-O-acetyl-4-deoxy-4-iodo-β-D-fructofuranosyl 2,3,6-tri-O-acetyl-4-chloro-4-deoxy-α-D-glucopyranoside
• Formula: C20 H28 Cl I O13
• Calculated formula: C20 H28 Cl I O13
• SMILES: I[C@H]1[C@H](OC(=O)C)[C@](O[C@H]2O[C@@H]([C@@H](Cl)[C@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)(O[C@@H]1CO)CO
• Title of publication: 3-<i>O</i>-Acetyl-4-deoxy-4-iodo-β-<small>D</small>-fructofuranosyl 2,3,6-tri-<i>O</i>-acetyl-4-chloro-4-deoxy-α-<small>D</small>-glucopyranoside
• Authors of publication: Linden, Anthony; Lee, C. Kuan; Muhammad Sofian, A. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1098 - 1100
• a: 8.8407 ± 0.0001 Å
• b: 10.5562 ± 0.0001 Å
• c: 28.2974 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2640.83 ± 0.05 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes