Information card for entry 7153111

Structure parameters

• Common name: peptide
• Formula: C35 H38 Br N5 O6
• Calculated formula: C35 H38 Br N5 O6
• SMILES: Brc1ccc(NC(=O)[C@@H]2N(C(=O)c3c(NC(=O)c4c(NC(=O)[C@H]5N(C(=O)OC(C)(C)C)CCC5)cccc4)cccc3)CCC2)cc1
• Title of publication: Switching the H-bonding network of a foldamer by modulating the backbone chirality and constitutional ratio of amino acids.
• Authors of publication: Ramesh, Veera V. E.; Vijayadas, Kuruppanthara N.; Dhokale, Snehal; Gonnade, Rajesh G.; Rajamohanan, Pattuparambil R.; Sanjayan, Gangadhar J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 41
• Pages of publication: 7072 - 7075
• a: 11.2385 ± 0.0014 Å
• b: 9.231 ± 0.0011 Å
• c: 32.8 ± 0.004 Å
• α: 90°
• β: 99.779 ± 0.002°
• γ: 90°
• Cell volume: 3353.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No