Information card for entry 1551372

Structure parameters

• Formula: C28 H42 N7 O6.5
• Calculated formula: C28 H42 N7 O6.5
• SMILES: [C@@H]1(c2nnc([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@H]3N1CCC3)CC(C)C)=O)=O)Cc1ccccc1)o2)CC.O.O
• Title of publication: Oxadiazole grafts in peptide macrocycles
• Authors of publication: John R. Frost; Conor C. G. Scully; Andrei K. Yudin
• Journal of publication: Nature Chemistry
• Year of publication: 2016
• Journal volume: 8
• Pages of publication: 1105 - 1111
• a: 10.4819 ± 0.0003 Å
• b: 10.4819 ± 0.0003 Å
• c: 57.62 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6330.7 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No