Information card for entry 7118824

Structure parameters

• Formula: C27 H48 N6 O6
• Calculated formula: C27 H48 N6 O6
• SMILES: O=C(N(C)C)[C@@H](NC(=O)C1(NC(=O)[C@@H]2N(CCC2)C(=O)[C@@H](NC(=O)OC(C)(C)C)CN(C)C)CC1)CC(C)C
• Title of publication: Structural studies of β-turn-containing peptide catalysts for atroposelective quinazolinone bromination.
• Authors of publication: Metrano, A. J.; Abascal, N. C.; Mercado, B. Q.; Paulson, E. K.; Miller, S. J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 26
• Pages of publication: 4816 - 4819
• a: 11.7899 ± 0.0008 Å
• b: 15.9908 ± 0.0011 Å
• c: 16.3363 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3079.9 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No