Information card for entry 2102569

Structure parameters

• Chemical name: 2,2',3,3'-Tetraacetato-6,6'-bis(N-acetylamino)-α,α'-trehalose dihydrate
• Formula: C24 H40 N2 O17
• Calculated formula: C24 H40 N2 O17
• SMILES: CC(=O)NC[C@H]1O[C@H](O[C@H]2O[C@H](CNC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O)[C@@H]([C@H]([C@@H]1O)OC(=O)C)OC(=O)C.O.O
• 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: 8.8385 ± 0.0002 Å
• b: 21.8363 ± 0.0008 Å
• c: 8.0831 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1560.04 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No