Information card for entry 8101703

Structure parameters

• Chemical name: ethyl (3aR,4R,5R,6R,7aR)-4,5-diacetoxy-6-acetoxymethyl- 2-oxy-3a,5,6,7a-tetrahydro-4H-pyrano[3,2-d]isoxazole-3-carboxylate
• Formula: C16 H21 N O11
• Calculated formula: C16 H21 N O11
• SMILES: [C@H]12[C@@H]([C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](COC(=O)C)O2)C(=N(=O)O1)C(=O)OCC
• Title of publication: Crystal structure of ethyl (3aR,4R,5R,6R,7aR)-4,5-diacetoxy-6-acetoxymethyl- 2-oxy-3a,5,6,7a-tetrahydro-4H-pyrano[3,2-d]isoxazole-3-carboxylate, C~16~H~21~NO~11~
• Authors of publication: K. Peters; E.-M. Peters; B. G. Kim; T. Linker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 1
• Pages of publication: 21 - 22
• a: 8.181 ± 0.001 Å
• b: 11.604 ± 0.002 Å
• c: 10.193 ± 0.001 Å
• α: 90°
• β: 101.59 ± 0.01°
• γ: 90°
• Cell volume: 947.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No