Information card for entry 2005741

Structure parameters

• Chemical name: 5R-(2,3,4-Tri-O-acetyl-β-D-xylopyranosyl)-5-(2,3-O-isopropylidene- 1-O-methyl-α-D-lyxo-tetrafuranos-4-yl)-4,5-dihydroisoxazole
• Formula: C22 H31 N O12
• Calculated formula: C22 H31 N O12
• SMILES: [C@@H]1(OC)[C@H]2OC(O[C@H]2[C@H](O1)[C@@H]1ON=C(C1)[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)(C)C
• Title of publication: The Major Isoxazoline Cycloadduct from Reaction of a Xylopyranosylnitrile Oxide with a Hex-5-enopyranoside
• Authors of publication: Ferguson, W. J.; Parsons, S.; Paton, R. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3067 - 3069
• a: 8.518 ± 0.002 Å
• b: 16.514 ± 0.003 Å
• c: 17.25 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2426.5 ± 0.8 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0827
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections: 0.1226
• Weighted residual factors for significantly intense reflections: 0.1073
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No