Information card for entry 1511870

Structure parameters

• Common name: Peptide
• Formula: C22 H31 N3 O5
• Calculated formula: C22 H31 N3 O5
• SMILES: COC(=O)C(NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)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: 10.2325 ± 0.0005 Å
• b: 17.7301 ± 0.0008 Å
• c: 12.7057 ± 0.0006 Å
• α: 90°
• β: 105.974 ± 0.001°
• γ: 90°
• Cell volume: 2216.1 ± 0.18 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No