Information card for entry 1511873

Structure parameters

• Common name: Peptide
• Formula: C36 H50 N6 O11 S2
• Calculated formula: C36 H49 N6 O11 S2
• SMILES: COC(=O)C(NS(=O)(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)C(NS(=O)(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)(C)C)(C)C
• 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: 8.7784 ± 0.0002 Å
• b: 15.2539 ± 0.0003 Å
• c: 29.9127 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4005.46 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No