Information card for entry 8102800

Structure parameters

• Chemical name: (3R,4R,5R,6R)-2-benzyl-3-methyl-4,5-O-isopropylidene- dioxy-6-(N-benzyl-hydroxylamino)-tetrahydro-1,2-oxazine
• Formula: C22 H28 N2 O4
• Calculated formula: C22 H28 N2 O4
• SMILES: O1N([C@@H]([C@@H]2[C@H]([C@@H]1N(O)Cc1ccccc1)OC(O2)(C)C)C)Cc1ccccc1
• Title of publication: Crystal structure of (3R,4R,5R,6R)-2-benzyl-3-methyl-4,5-O-isopropylidenedioxy-6-(N-benzylhydroxylamino)-tetrahydro-1,2-oxazine, C22H28N2O4
• Authors of publication: Wolfgang Frey; Hua Yang; Andreas Marc Palmer; Volker Jäger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 587
• a: 10.2132 ± 0.0015 Å
• b: 13.211 ± 0.002 Å
• c: 15.574 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2101.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No