Information card for entry 4124597

Structure parameters

• Formula: C27 H49 N6 O6.5
• Calculated formula: C27 H49 N6 O6.5
• 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.O
• Title of publication: Enantioselective Synthesis of 3-Arylquinazolin-4(3H)-ones via Peptide-Catalyzed Atroposelective Bromination.
• Authors of publication: Diener, Matthew E.; Metrano, Anthony J.; Kusano, Shuhei; Miller, Scott J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 38
• Pages of publication: 12369 - 12377
• a: 16.1717 ± 0.0011 Å
• b: 9.3641 ± 0.0006 Å
• c: 21.5606 ± 0.0015 Å
• α: 90°
• β: 104.716 ± 0.002°
• γ: 90°
• Cell volume: 3157.9 ± 0.4 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: 0.0982
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No