Information card for entry 4125353

Structure parameters

• Formula: C30 H46 N6 O6
• Calculated formula: C30 H46 N6 O6
• SMILES: O(C(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)C)CC1)CN(C)C
• Title of publication: Diversity of Secondary Structure in Catalytic Peptides with β-Turn-Biased Sequences.
• Authors of publication: Metrano, Anthony J.; Abascal, Nadia C.; Mercado, Brandon Q.; Paulson, Eric K.; Hurtley, Anna E.; Miller, Scott J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 1
• Pages of publication: 492 - 516
• a: 11.0991 ± 0.0003 Å
• b: 9.255 ± 0.0003 Å
• c: 16.0095 ± 0.0011 Å
• α: 90°
• β: 100.869 ± 0.007°
• γ: 90°
• Cell volume: 1615.03 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No