Information card for entry 7158722

Structure parameters

• Formula: C27 H23 N O2
• Calculated formula: C27 H23 N O2
• Title of publication: Photo-induced Radical Cascade Cyclization of Acetylenic Acid Ester with Oxime Esters to Access Cyanalkylated Coumarins
• Authors of publication: Yang, Xiao; Xia, Yanping; Tong, Jinghui; Ouyang, Lu; Lai, Yinlong; Luo, Renshi; Liao, Jianhua
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 12.8323 ± 0.0013 Å
• b: 19.3019 ± 0.0019 Å
• c: 8.5975 ± 0.0008 Å
• α: 90°
• β: 101.276 ± 0.01°
• γ: 90°
• Cell volume: 2088.4 ± 0.4 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.075
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No