Information card for entry 4128708

Structure parameters

• Formula: C30.5 H36 Cl N5 O6
• Calculated formula: C30.5 H36 Cl N5 O6
• 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: 21.355 ± 0.0001 Å
• b: 12.8409 ± 0.0001 Å
• c: 11.1411 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3055.08 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No