Information card for entry 7122324

Structure parameters

• Formula: C15 H17 Cl N2 O5 S
• Calculated formula: C15 H17 Cl N2 O5 S
• Title of publication: Cp*Co(iii)-Catalyzed oxidative [5+2] annulation: regioselective synthesis of 2-aminobenzoxepines via C-H/O-H functionalization of 2-vinylphenols with ynamides.
• Authors of publication: Han, Xiang-Lei; Liu, Xu-Ge; Lin, E.; Chen, Yunyun; Chen, Zhuangzhong; Wang, Honggen; Li, Qingjiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 82
• Pages of publication: 11562 - 11565
• a: 8.5374 ± 0.0003 Å
• b: 10.4577 ± 0.0003 Å
• c: 18.7809 ± 0.0006 Å
• α: 90°
• β: 97.412 ± 0.003°
• γ: 90°
• Cell volume: 1662.78 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No