Information card for entry 2011021

Structure parameters

• Chemical name: Octa-O-acetyl β,β-thio-Trehalose
• Formula: C28 H38 O18 S
• Calculated formula: C28 H38 O18 S
• SMILES: S([C@H]1[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](COC(=O)C)O1)[C@H]1[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](COC(=O)C)O1
• Title of publication: Octa-<i>O</i>-acetyl-β,β-thiotrehalose
• Authors of publication: Färnbäck, Magnus; Eriksson, Lars; Widmalm, Göran
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 700 - 701
• a: 14.463 ± 0.004 Å
• b: 5.805 ± 0.002 Å
• c: 20.927 ± 0.007 Å
• α: 90°
• β: 101.27 ± 0.04°
• γ: 90°
• Cell volume: 1723.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2942
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.321
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No