Information card for entry 4126994

Structure parameters

• Formula: C17 H23 N O5
• Calculated formula: C17 H23 N O5
• SMILES: O=C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Reversible Twisting of Primary Amides via Ground State N-C(O) Destabilization: Highly Twisted Rotationally-Inverted Acyclic Amides.
• Authors of publication: Meng, Guangrong; Shi, Shicheng; Lalancette, Roger A.; Szostak, Roman; Szostak, Michal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 16.7598 ± 0.0003 Å
• b: 16.5657 ± 0.0003 Å
• c: 12.5706 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3490.07 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No