Information card for entry 7117653

Structure parameters

• Common name: Boc-L-U-gA-L-U-gA-OEt
• Chemical name: (6S,12R,17R,23S)-ethyl 6,17-diisobutyl-2,2,9,9,12,20,20,23-octamethyl-4,7,10,15,18,21-hexaoxo-3-oxa-5,8,11,16,19,22-hexaazahexacosan-26-oate
• Formula: C39 H74 N6 O10
• Calculated formula: C39 H74 N6 O10
• SMILES: O(C(C)(C)C)C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](CCC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](CCC(=O)OCC)C)(C)C)CC(C)C)C)(C)C)CC(C)C.OCC
• Title of publication: Engineering polypeptide folding through trans double bonds: transformation of miniature beta-meanders to hybrid helices
• Authors of publication: Mothukuri Ganesh Kumar; Sushil N. Benke; K. Muruga Poopathi Raja; Hosahudya N. Gopi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13397
• a: 9.7972 ± 0.0004 Å
• b: 10.4809 ± 0.0005 Å
• c: 12.3285 ± 0.0006 Å
• α: 107.162 ± 0.001°
• β: 102.474 ± 0.001°
• γ: 101.595 ± 0.001°
• Cell volume: 1132.47 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No