Information card for entry 2225548

Structure parameters

• Chemical name: Methyl 5-<i>O</i>-(4-chlorobenzoyl)-2-deoxy-3-<i>O</i>-methylsulfonyl- <i>threo</i>-pentofuranoside
• Formula: C14 H17 Cl O7 S
• Calculated formula: C14 H17 Cl O7 S
• SMILES: S(=O)(=O)(O[C@@H]1C[C@H](O[C@@H]1COC(=O)c1ccc(Cl)cc1)OC)C
• Title of publication: Methyl 5-<i>O</i>-(4-chlorobenzoyl)-2-deoxy-3-<i>O</i>-methylsulfonyl-<i>threo</i>-pentofuranoside
• Authors of publication: Jiang, Hongshi; Li, Hui; Sun, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o820
• a: 5.3103 ± 0.0011 Å
• b: 10.996 ± 0.002 Å
• c: 28.559 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1667.6 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0913
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes