Information card for entry 2200275

Structure parameters

• Common name: α,α-trehalose octaacetate ethyl acetate solvate
• Chemical name: 2,3,4,6-tetra-O-acetyl-1-O-(2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl) -α-D-glucopyranose ethyl acetate solvate
• Formula: C32 H46 O21
• Calculated formula: C32 H46 O21
• SMILES: O([C@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)[C@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C.O(CC)C(=O)C
• Title of publication: α,α-Trehalose octaacetate ethyl acetate solvate
• Authors of publication: Thomas C. Baddeley; Simon M. Clow; Philip J. Cox; Anna M. McLaughlin; James L. Wardell
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o456 - o457
• a: 14.1406 ± 0.0001 Å
• b: 15.2215 ± 0.0001 Å
• c: 17.8879 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3850.21 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0787
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes