Information card for entry 4030544

Structure parameters

• Common name: oxazocinyl acetate
• Chemical name: (3S,5R,6aR,7aR,10aR,10bR)-1-benzyl-9,9-dimethyloctahydro-3,10b-methano [1,3]dioxolo[4',5':4,5]furo[3,2-c][1,2]oxazocin-5-yl acetate
• Formula: C21 H27 N O6
• Calculated formula: C21 H27 N O6
• SMILES: [C@]123[C@H](C[C@@H](C[C@@H](C1)ON3Cc1ccccc1)OC(=O)C)O[C@@H]1[C@H]2OC(C)(C)O1
• Title of publication: Exploitation of in Situ Generated Sugar-Based Olefin Keto-Nitrones: Synthesis of Carbocycles, Heterocycles, and Nucleoside Derivatives.
• Authors of publication: Das, Soumendra Nath; Chowdhury, Arpan; Tripathi, Neha; Jana, Prithwish K.; Mandal, Sukhendu B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 1136
• a: 12.804 ± 0.004 Å
• b: 5.996 ± 0.002 Å
• c: 13.75 ± 0.005 Å
• α: 90°
• β: 108.29 ± 0.02°
• γ: 90°
• Cell volume: 1002.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0883
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No