Information card for entry 7153604

Structure parameters

• Common name: foldamers
• Formula: C34 H46 Br N5 O6
• Calculated formula: C34 H46 Br N5 O6
• SMILES: Brc1ccc(NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)c3c(NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)cccc3)CCC2)CC(C)C)cc1
• Title of publication: Formation of a pseudo-β-hairpin motif utilizing the Ant-Pro reverse turn: consequences of stereochemical reordering.
• Authors of publication: Nair, Roshna V.; Kotmale, Amol S.; Dhokale, Snehal A.; Gawade, Rupesh L.; Puranik, Vedavadi G.; Rajamohanan, Pattuparambil R.; Sanjayan, Gangadhar J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 774 - 782
• a: 9.6704 ± 0.0005 Å
• b: 9.8238 ± 0.0006 Å
• c: 38.263 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3635 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No