Information card for entry 7129794

Structure parameters

• Formula: C17 H21 N O3 S
• Calculated formula: C17 H21 N O3 S
• Title of publication: Merging strain-release and copper catalysis: the selective ring-opening cross-coupling of 1,2-oxazetidines with boronic acids
• Authors of publication: Xu, Ji-Hang; Liu, Zi-Kui; Tang, Yan-Liu; Gao, Yang; Hu, Xiao-Qiang
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.4931 ± 0.0009 Å
• b: 9.7375 ± 0.0009 Å
• c: 11.0376 ± 0.0009 Å
• α: 89.373 ± 0.002°
• β: 73.867 ± 0.002°
• γ: 62.537 ± 0.002°
• Cell volume: 861.41 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No