Information card for entry 7108374

Structure parameters

• Common name: Peptide
• Formula: C13 H19 N3 O4 S
• Calculated formula: C13 H19 N3 O4 S
• SMILES: S(=O)(=O)(NC(C)(C)C(=O)NC)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: 34.827 ± 0.0008 Å
• b: 8.3408 ± 0.0004 Å
• c: 26.861 ± 0.0009 Å
• α: 90°
• β: 129.318 ± 0.001°
• γ: 90°
• Cell volume: 6036.5 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No