Information card for entry 2204805

Structure parameters

• Chemical name: (1R,5S,8R)-1,8-Dihydroxy-6-oxa-3-azabicyclo[3.2.1]octan-2-one
• Formula: C6 H9 N O4
• Calculated formula: C6 H9 N O4
• SMILES: [C@]12([C@@H]([C@@H](OC1)CNC2=O)O)O
• Title of publication: (1<i>R</i>,5<i>S</i>,8<i>R</i>)-1,8-Dihydroxy-6-oxa-3-azabicyclo[3.2.1]octan-2-one
• Authors of publication: Punzo, Francesco; Watkin, David J.; Iezzi Simone, Michela; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2315 - o2317
• a: 5.9624 ± 0.0001 Å
• b: 10.5889 ± 0.0002 Å
• c: 10.7089 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 676.11 ± 0.02 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• 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: 0.028
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes