Information card for entry 4029451

Structure parameters

• Formula: C14 H23 N O5
• Calculated formula: C14 H23 N O5
• SMILES: [C@@H]1([C@]2(CC[C@@H](C1)N2C(=O)OC(C)(C)C)COC)C(=O)O
• 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: 7.321 ± 0.006 Å
• b: 11.808 ± 0.009 Å
• c: 9.419 ± 0.008 Å
• α: 90°
• β: 110.277 ± 0.01°
• γ: 90°
• Cell volume: 763.8 ± 1.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No