Information card for entry 1562387

Structure parameters

• Formula: C42 H68 N O3 P S
• Calculated formula: C42 H68 N O3 P S
• SMILES: P(c1c(cccc1OC(C)C)[C@@H](N(S(=O)C(C)(C)C)C)c1cc(c(OC)c(c1)C(C)(C)C)C(C)(C)C)(C1CCCCC1)C1CCCCC1
• Title of publication: Palladium/Xu-Phos-Catalyzed Asymmetric Carboamination towards Isoxazolidines and Pyrrolidines
• Authors of publication: Wang, Yuzhuo; Wang, Lei; Chen, Mingjie; Tu, Youshao; Liu, Yu; Zhang, Junliang
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 13.7139 ± 0.0001 Å
• b: 14.6929 ± 0.0001 Å
• c: 20.8028 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4191.7 ± 0.05 ų
• Cell temperature: 100.3 ± 0.7 K
• Ambient diffraction temperature: 100.3 ± 0.7 K
• Number of distinct elements: 6
• 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: 0.0338
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No