Information card for entry 7117655

Structure parameters

• Common name: hexapeptide
• Chemical name: Boc-LUdgFLUdgF-COOEt
• Formula: C49 H72 N6 O9
• Calculated formula: C49 H72 N6 O9
• SMILES: O(C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)/C=C/C(=O)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: 35.352 ± 0.011 Å
• b: 10.43 ± 0.003 Å
• c: 17.876 ± 0.005 Å
• α: 90°
• β: 107.549 ± 0.005°
• γ: 90°
• Cell volume: 6285 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No