Information card for entry 7117654

Structure parameters

• Formula: C49 H76 N6 O9
• Calculated formula: C49 H76 N6 O9
• SMILES: O=C(N[C@@H](Cc1ccccc1)CCC(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CCC(=O)OCC)(C)C)CC(C)C)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)(C)C
• 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: 9.286 ± 0.003 Å
• b: 20.892 ± 0.007 Å
• c: 27.661 ± 0.009 Å
• α: 90°
• β: 98.639 ± 0.006°
• γ: 90°
• Cell volume: 5305 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2137
• Residual factor for significantly intense reflections: 0.1417
• Weighted residual factors for significantly intense reflections: 0.3136
• Weighted residual factors for all reflections included in the refinement: 0.3355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.443
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No