Information card for entry 4029368

Structure parameters

• Formula: C26 H49 N7 O9
• Calculated formula: C26 H48 N7 O9
• SMILES: CCOC(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)N.O
• Title of publication: Engineering the Structure of an N-Terminal β-Turn To Maximize Screw-Sense Preference in Achiral Helical Peptide Chains.
• Authors of publication: De Poli, Matteo; Byrne, Liam; Brown, Robert A.; Solà, Jordi; Castellanos, Alejandro; Boddaert, Thomas; Wechsel, Romina; Beadle, Jonathan D.; Clayden, Jonathan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4659 - 4675
• a: 16.7586 ± 0.0003 Å
• b: 11.7537 ± 0.0002 Å
• c: 17.0863 ± 0.0003 Å
• α: 90°
• β: 94.951 ± 0.001°
• γ: 90°
• Cell volume: 3353.03 ± 0.1 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: 0.061
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No