Information card for entry 1529066

Structure parameters

• Formula: C36 H52 N8 O9
• Calculated formula: C36 H52 N8 O9
• SMILES: CC(C[C@@H]1C(=O)NCC(=O)N[C@@H]2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)N1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(cc1)O)NC2=O)C
• Title of publication: Bridged bicyclic peptides as potential drug scaffolds: synthesis, structure, protein binding and stability
• Authors of publication: Bartoloni, Marco; Jin, Xian; Marcaida, Maria José; Banha, João; Dibonaventura, Ivan; Bongoni, Swathi; Bartho, Kathrin; Gräbner, Olivia; Sefkow, Michael; Darbre, Tamis; Reymond, Jean-Louis
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5473
• a: 16.9971 ± 0.0011 Å
• b: 9.2681 ± 0.0004 Å
• c: 25.8496 ± 0.0017 Å
• α: 90°
• β: 99.408 ± 0.006°
• γ: 90°
• Cell volume: 4017.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1457
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No