Information card for entry 7056501

Structure parameters

• Chemical name: tert-Butyl 7,8-dioxo-6-azabicyclo[3.2.1]octane-6-carboxylate
• Formula: C12 H19 N O5
• Calculated formula: C12 H19 N O5
• SMILES: O=C1N([C@H]2C(O)(O)[C@@H]1CCC2)C(=O)OC(C)(C)C.O=C1N([C@@H]2C(O)(O)[C@H]1CCC2)C(=O)OC(C)(C)C
• Title of publication: Synthesis of a bicyclic oxo-γ-lactam from a simple caprolactam derivative
• Authors of publication: Weck, Christian; Obst, Franziska; Nauha, Elisa; Schofield, Christopher J.; Gruber, Tobias
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 6.1511 ± 0.0006 Å
• b: 6.3794 ± 0.0007 Å
• c: 17.526 ± 0.0018 Å
• α: 88.877 ± 0.005°
• β: 80.145 ± 0.005°
• γ: 82.187 ± 0.005°
• Cell volume: 671.28 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No