Information card for entry 7108377

Structure parameters

• Common name: Peptide
• Formula: C13 H18 N2 O5 S
• Calculated formula: C13 H18 N2 O5 S
• SMILES: S(=O)(=O)(NC(C)(C)C(=O)OC)c1c(NC(=O)C)cccc1
• Title of publication: An unusual conformational similarity of two peptide folds featuring sulfonamide and carboxamide on the backbone
• Authors of publication: Kuruppanthara N. Vijayadas; Hilda C. Davis; Amol S. Kotmale; Rupesh L. Gawade; Vedavati G. Puranik; Pattuparambil R. Rajamohanan; Gangadhar J. Sanjayan
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9747
• a: 12.8333 ± 0.0002 Å
• b: 8.3635 ± 0.0001 Å
• c: 15.0888 ± 0.0002 Å
• α: 90°
• β: 106.021 ± 0.0006°
• γ: 90°
• Cell volume: 1556.6 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No