Information card for entry 7108376

Structure parameters

• Common name: Peptide
• Formula: C14 H20 N2 O5 S
• Calculated formula: C14 H20 N2 O5 S
• SMILES: S(=O)(=O)(N[C@@H](C(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: 15.395 ± 0.004 Å
• b: 8.2539 ± 0.0004 Å
• c: 27.027 ± 0.001 Å
• α: 90°
• β: 101.261 ± 0.001°
• γ: 90°
• Cell volume: 3368.2 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No