Information card for entry 4030539

Structure parameters

• Common name: azepane
• Chemical name: (3aR,4aR,8S,9aR,9bR)-tert-butyl 9a-acetamido-8-acetoxy-2,2-dimethylhexahydro-3aH-[1,3]dioxolo [4',5':4,5]furo[2,3-c]azepine-6(9bH)-carboxylate
• Formula: C20 H32 N2 O8
• Calculated formula: C20 H32 N2 O8
• SMILES: [C@H]12[C@@H]([C@@]3([C@@H](CN(C[C@H](C3)OC(=O)C)C(=O)OC(C)(C)C)O2)NC(=O)C)OC(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: 9.2798 ± 0.0011 Å
• b: 11.1028 ± 0.0015 Å
• c: 22.049 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2271.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0637
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No