Information card for entry 7112056

Structure parameters

• Common name: Foldamer
• Formula: C29 H40 N8 O9 S2
• Calculated formula: C29 H40 N8 O9 S2
• SMILES: S(=O)(=O)(NC(C)(C)C(=O)NC(C)(C)C(=O)Nc1c(S(=O)(=O)NC(C)(C)C(=O)OC)cccc1)c1c(NC(=O)C(N=N#N)(C)C)cccc1
• Title of publication: Conformational modulation of peptide secondary structures using beta-aminobenzenesulfonic acid
• Authors of publication: Sangram S. Kale; Shrikant M. Kunjir; Rupesh L. Gawade; Vedavati G. Puranik; P. R. Rajamohanan; Gangadhar J. Sanjayan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2886
• a: 11.006 ± 0.0001 Å
• b: 12.6495 ± 0.0002 Å
• c: 13.3854 ± 0.0002 Å
• α: 100.604 ± 0.0006°
• β: 104.683 ± 0.0006°
• γ: 92.123 ± 0.0007°
• Cell volume: 1765 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No