Information card for entry 7123693

Structure parameters

• Formula: C22 H18 Cl N O3
• Calculated formula: C22 H18 Cl N O3
• Title of publication: External oxidant-free oxidation/[3+2] cycloaddition/ aromatization cascade: electrochemical synthesis of polycyclic N-heterocycles
• Authors of publication: Qiang, Wang; Yuan, Ting; Liu, Qiang; Xu, Yong; Xie, Guanqun; Lv, Xin; Ding, Shujiang; Li, Chen; Wang, Xiaoxia
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.7422 ± 0.0007 Å
• b: 8.7533 ± 0.0005 Å
• c: 21.6004 ± 0.0014 Å
• α: 90°
• β: 96.623 ± 0.003°
• γ: 90°
• Cell volume: 1829.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No