Information card for entry 7056500

Structure parameters

• Chemical name: 1-tert-Butyl 2-methyl 7-oxoazepane-1,2-dicarboxylate
• Formula: C13 H21 N O5
• Calculated formula: C13 H21 N O5
• SMILES: O(C)C(=O)C1N(C(=O)CCCC1)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: 10.8289 ± 0.0003 Å
• b: 12.9518 ± 0.0004 Å
• c: 20.3412 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2852.93 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No