Information card for entry 2204528

Structure parameters

• Chemical name: 5,6,7,9-Tetra-O-acetyl-4,8-anhydro-1,2,3-trideoxy-D-glycero-D-gulo- non-1-enitol
• Formula: C17 H24 O9
• Calculated formula: C17 H24 O9
• SMILES: O([C@H]1[C@H](O[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C)CC=C)C(=O)C
• Title of publication: 5,6,7,9-Tetra-<i>O</i>-acetyl-4,8-anhydro-1,2,3-trideoxy-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-non-1-enitol
• Authors of publication: Rhoad, Jonathon S.; Lowary, Todd L.; Ferguson, Michael J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1939 - o1941
• a: 5.4608 ± 0.0006 Å
• b: 14.4068 ± 0.0017 Å
• c: 24.392 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1919 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0921
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No