Information card for entry 2206488

Structure parameters

• Chemical name: 1,2,3-Tri-O-acetyl-5-deoxy-5-methylthio-β-D-ribofuranose
• Formula: C12 H18 O7 S
• Calculated formula: C12 H18 O7 S
• SMILES: S(C[C@@H]1[C@H]([C@H]([C@H](OC(=O)C)O1)OC(=O)C)OC(=O)C)C
• Title of publication: 1,2,3-Tri-<i>O</i>-acetyl-5-deoxy-5-methylthio-β-<small>D</small>-ribofuranose
• Authors of publication: Jeckelmann, Jean-Marc; Lüthi Nyffeler, Therese; Altmann, Michael; Bürgi, Hans-Beat; Renaud, Philippe; Hauser, Jürg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2689 - o2690
• a: 8.6831 ± 0.0004 Å
• b: 9.8249 ± 0.0005 Å
• c: 9.6824 ± 0.0005 Å
• α: 90°
• β: 110.766 ± 0.002°
• γ: 90°
• Cell volume: 772.35 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes