Information card for entry 8102801

Structure parameters

• Chemical name: (3R,4R,5R,6S,1'R)-2-benzyl-3-methyl-4,5-O-isopropylidene- dioxy-6-(1'-nitroethyl)-tetrahydro-1,2-oxazine
• Formula: C17 H24 N2 O5
• Calculated formula: C17 H24 N2 O5
• SMILES: O1N([C@@H]([C@H]2OC(O[C@H]2[C@@H]1[C@@H](N(=O)=O)C)(C)C)C)Cc1ccccc1
• Title of publication: Crystal structure of (3R,4R,5R,6S,1'R)-2-benzyl-3-methyl-4,5-O-isopropylidene-dioxy-6-(1'-nitroethyl)-tetrahydro-1,2-oxazine, C17H24N2O5
• Authors of publication: Wolfgang Frey; Hua Yang; Volker Jäger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 589
• a: 5.4614 ± 0.0011 Å
• b: 17.508 ± 0.004 Å
• c: 18.562 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1774.9 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No