Information card for entry 4126991

Structure parameters

• Formula: C17 H22 F N O5
• Calculated formula: C17 H22 F N O5
• SMILES: Fc1ccc(C(=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
• 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: 20.988 ± 0.003 Å
• b: 11.0644 ± 0.0013 Å
• c: 15.974 ± 0.002 Å
• α: 90°
• β: 104.59 ± 0.003°
• γ: 90°
• Cell volume: 3589.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No