Information card for entry 2102566

Structure parameters

• Chemical name: 2,2',3,3',4,4'-Hexaacetato-6,6'-bis-O-methylsulfonyl-α,α'-trehalose
• Formula: C26 H38 O21 S2
• Calculated formula: C26 H38 O21 S2
• SMILES: CC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](COS(=O)(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COS(=O)(=O)C
• Title of publication: Supramolecular structures of substituted α,α'-trehalose derivatives
• Authors of publication: Baddeley, Thomas C.; Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: 461 - 471
• a: 21.3279 ± 0.0008 Å
• b: 8.9299 ± 0.0004 Å
• c: 8.8382 ± 0.0004 Å
• α: 90°
• β: 99.4537 ± 0.0017°
• γ: 90°
• Cell volume: 1660.43 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0575
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No