Information card for entry 2200039

Structure parameters

• Chemical name: 6,6'-Di(isobutanoato)-2,2',3,3',4,4'-hexaacetato-α,α-trehalose monohydrate
• Formula: C32 H47.4 O19.7
• Calculated formula: C32 H47.404 O19.702
• SMILES: CC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](COC(=O)C(C)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)COC(=O)C(C)C.O
• Title of publication: 2,2',3,3',4,4'-Hexaacetato-6,6'-bis(isobutanoyl)-α,α-trehalose 0.7-hydrate
• Authors of publication: Clow, Simon M.; Cox, Philip J.; Gilmore, Graham I.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o77 - o78
• a: 8.857 ± 0.003 Å
• b: 17.813 ± 0.011 Å
• c: 24.085 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3800 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.243
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.39
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No