Information card for entry 2241968

Structure parameters

• Chemical name: [(3a<i>R</i>,5<i>R</i>,6<i>R</i>,7<i>R</i>,7a<i>S</i>)-6,7-Bis(acetyloxy)-2-oxooctahydropyrano[3,2-<i>b</i>]pyrrol-5-yl]methyl acetate
• Formula: C14 H19 N O8
• Calculated formula: C14 H19 N O8
• SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]2[C@@H](CC(=O)N2)O1)OC(=O)C)OC(=O)C)OC(=O)C
• Title of publication: Crystal structures of three bicyclic carbohydrate derivatives
• Authors of publication: Schilde, Uwe; Kelling, Alexandra; Umbreen, Sumaira; Linker, Torsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1839 - 1844
• a: 7.0784 ± 0.0005 Å
• b: 6.1454 ± 0.0003 Å
• c: 18.5176 ± 0.0012 Å
• α: 90°
• β: 100.476 ± 0.005°
• γ: 90°
• Cell volume: 792.08 ± 0.09 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes