Information card for entry 4029454

Structure parameters

• Formula: C25 H34 N2 O7 S
• Calculated formula: C25 H34 N2 O7 S
• SMILES: [C@]12([C@H](C[C@@H](CC1)N2S(=O)(=O)c1ccc(cc1)C)C(=O)N1[C@@]2([C@H](C[C@H]1CC2)C(=O)O)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: 9.909 ± 0.004 Å
• b: 12.774 ± 0.005 Å
• c: 19.563 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2476.2 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0298
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No