Information card for entry 1505612

Structure parameters

• Chemical name: (S)-MPA thioester of 1-thio-beta-D-glucose tetraacetate
• Formula: C23 H28 O11 S
• Calculated formula: C23 H28 O11 S
• SMILES: O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)SC(=O)[C@@H](OC)c1ccccc1
• Title of publication: Chiral thiols: the assignment of their absolute configuration by 1H NMR.
• Authors of publication: Porto, Silvia; Seco, José Manuel; Ortiz, Aurelio; Quiñoá, Emilio; Riguera, Ricardo
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 5015 - 5018
• a: 27.301 ± 0.008 Å
• b: 9.969 ± 0.003 Å
• c: 18.683 ± 0.005 Å
• α: 90°
• β: 104.455 ± 0.004°
• γ: 90°
• Cell volume: 4924 ± 2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No