Information card for entry 7118843

Structure parameters

• Formula: C86 H132 N16 O16
• Calculated formula: C86 H132 N16 O16
• SMILES: O=C(N[C@H](/C=C/C(=O)N[C@H](C(=O)N[C@H](C(=O)N1[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](/C=C/C(=O)N[C@H](C(=O)N)C(C)C)Cc2ccccc2)C(C)C)CC(C)C)CCC1)C)C(C)C)CC(C)C)[C@@H](NC(=O)CNC(=O)[C@@H]1N(C(=O)[C@@H](NC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)C)C(C)C)Cc2ccccc2)C(C)C)CCC1)CC(C)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: 14.1965 ± 0.0004 Å
• b: 21.9607 ± 0.0007 Å
• c: 16.3804 ± 0.0005 Å
• α: 90°
• β: 111.904 ± 0.0015°
• γ: 90°
• Cell volume: 4738.2 ± 0.3 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: 0.0919
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No