Information card for entry 4029453

Structure parameters

• Formula: C24 H38 N2 O7
• Calculated formula: C24 H38 N2 O7
• SMILES: [C@@]12([C@@H](C[C@H](CC1)N2C(=O)OC(C)(C)C)C(=O)N1[C@]2([C@@H](C[C@@H]1CC2)C(=O)OC)COC)COC
• 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: 11.046 ± 0.005 Å
• b: 16.939 ± 0.007 Å
• c: 13.237 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2476.8 ± 1.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No