Information card for entry 2201916

Structure parameters

• Common name: heptapivaloyl α,α-trehalose
• Chemical name: 2,2',3,3',4,6,6'-hepta-O-pivalato-α,α'-trehalose
• Formula: C47 H78 O18
• Calculated formula: C47 H78 O18
• SMILES: O[C@@H]1[C@@H](COC(=O)C(C)(C)C)O[C@@H]([C@@H]([C@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@H]([C@@H]([C@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• Title of publication: Disordered 2,2',3,3',4,6,6'-hepta-<i>O</i>-pivaloyl-α,α'-trehalose
• Authors of publication: Thomas C. Baddeley; Simon M. Clow; Philip J. Cox; Iain G. Davidson; Alison M. Murdoch; James L. Wardell
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o753 - o755
• a: 14.1855 ± 0.0003 Å
• b: 10.639 ± 0.0002 Å
• c: 18.3343 ± 0.0004 Å
• α: 90°
• β: 102.572 ± 0.0009°
• γ: 90°
• Cell volume: 2700.66 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes