Information card for entry 4029450

Structure parameters

• Formula: C23 H28 F3 N O7
• Calculated formula: C23 H28 F3 N O7
• SMILES: [C@]12([C@H](C[C@@H](CC1)N2C(=O)OC(C)(C)C)OC(=O)[C@@](C(F)(F)F)(c1ccccc1)OC)C(=O)OC
• Title of publication: Robust trans-Amide Helical Structure of Oligomers of Bicyclic Mimics of β-Proline: Impact of Positional Switching of Bridgehead Substituent on Amide cis-trans Equilibrium.
• Authors of publication: Wang, Siyuan; Otani, Yuko; Liu, Xin; Kawahata, Masatoshi; Yamaguchi, Kentaro; Ohwada, Tomohiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 5287 - 5300
• a: 8.9709 ± 0.0008 Å
• b: 14.6155 ± 0.0013 Å
• c: 18.1662 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2381.8 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No