Information card for entry 4128707

Structure parameters

• Formula: C41 H50 N6 O7
• Calculated formula: C41 H50 N6 O7
• SMILES: O=C1N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(C[C@@H]([C@@H]1NC(=O)c1ncccc1)C)cc3)C(=O)OC)Cc1ccccc1)CC(C)C)CCC2
• Title of publication: Construction of Natural-Product-Like Cyclophane-Braced Peptide Macrocycles via sp³ C-H Arylation.
• Authors of publication: Li, Bo; Li, Xinghua; Han, Boyang; Chen, Zhijie; Zhang, Xuekai; He, Gang; Chen, Gong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9401 - 9407
• a: 9.892 ± 0.002 Å
• b: 19.639 ± 0.004 Å
• c: 10.615 ± 0.002 Å
• α: 90°
• β: 106.64 ± 0.03°
• γ: 90°
• Cell volume: 1975.8 ± 0.7 ų
• Cell temperature: 128.15 K
• Ambient diffraction temperature: 128.15 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: 0.0619
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No