Information card for entry 2201918

Structure parameters

• Chemical name: 4,4'-Di-isobutyroyl-2,2',3,3',6,6'-hexacetyl-α,α'-trehalose
• Formula: C32 H46 O19
• Calculated formula: C32 H46 O19
• SMILES: O=C(C(C)C)O[C@@H]1[C@@H](COC(=O)C)O[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(C(C)C)=O
• Title of publication: Disordered 4,4'-di-<i>O</i>-isobutyroyl-2,2',3,3',6,6'-hex-<i>O</i>-acetyl-α,α'-trehalose
• Authors of publication: Thomas C. Baddeley; Simon M. Clow; Philip J. Cox; Iain G. Davidson; Clare Ryder; James L. Wardell
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o848 - o850
• a: 14.9188 ± 0.0009 Å
• b: 14.9188 ± 0.0009 Å
• c: 17.8355 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3969.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes