Information card for entry 2204529

Structure parameters

• Chemical name: 4,8-anhydro-1,2,3,5-tetradeoxy-D-allo-non-1-enitol
• Formula: C9 H16 O4
• Calculated formula: C9 H16 O4
• SMILES: O[C@H]1C[C@H](O[C@@H]([C@H]1O)CO)CC=C
• Title of publication: 4,8-Anhydro-1,2,3,5-tetradeoxy-<small>D</small>-<i>allo</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: o1942 - o1944
• a: 13.3072 ± 0.0014 Å
• b: 13.3072 ± 0.0014 Å
• c: 5.1172 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 784.8 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes