Information card for entry 1511871

Structure parameters

• Common name: Peptide
• Formula: C21 H31 N3 O7 S
• Calculated formula: C21 H31 N3 O7 S
• SMILES: S(=O)(=O)(NC(C)(C)C(=O)OC)c1c(NC(=O)[C@H]2N(C(=O)OC(C)(C)C)CCC2)cccc1
• Title of publication: Carboxamide versus Sulfonamide in Peptide Backbone Folding: A Case Study with a Hetero Foldamer
• Authors of publication: Ramesh, Veera V. E.; Kale, Sangram S.; Kotmale, Amol S.; Gawade, Rupesh L.; Puranik, Vedavati G.; Rajamohanan, P. R.; Sanjayan, Gangadhar J.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1504
• a: 8.677 ± 0.003 Å
• b: 12.585 ± 0.004 Å
• c: 11.434 ± 0.004 Å
• α: 90°
• β: 98.801 ± 0.009°
• γ: 90°
• Cell volume: 1233.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No