Information card for entry 7118844

Structure parameters

• Common name: Alpha-gamma hybrid peptide
• Formula: C79 H134 N16 O16
• Calculated formula: C79 H134 N16 O16
• SMILES: O=C(N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)/C=C/C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)/C=C/C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)/C=C/C(=O)N[C@@H](C(C)C)C(=O)N)C
• Title of publication: Structural features and molecular aggregations of designed triple-stranded β-sheets in single crystals.
• Authors of publication: Bandyopadhyay, Anupam; Misra, Rajkumar; Gopi, Hosahudya N.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 27
• Pages of publication: 4938 - 4941
• a: 12.367 ± 0.003 Å
• b: 13.818 ± 0.003 Å
• c: 16.091 ± 0.005 Å
• α: 105.224 ± 0.006°
• β: 97.197 ± 0.006°
• γ: 113.827 ± 0.004°
• Cell volume: 2342.2 ± 1.1 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: 0.0957
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No