Information card for entry 4029365

Structure parameters

• Formula: C51.5 H57 D6 N7 O9.5
• Calculated formula: C51.5 H57 D6 N7 O9.5
• SMILES: O(Cc1ccccc1)C(=O)NC1(Cc2ccc3ccccc3c2c2c3ccccc3ccc2C1)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([2H])C([2H])([2H])[2H].O([2H])C([2H])([2H])[2H]
• 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: 21.423 ± 0.0006 Å
• b: 9.312 ± 0.0003 Å
• c: 25.48 ± 0.0009 Å
• α: 90°
• β: 101.743 ± 0.0011°
• γ: 90°
• Cell volume: 4976.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No