Information card for entry 7158610

Structure parameters

• Formula: C22 H19 N O3
• Calculated formula: C22 H19 N O3
• Title of publication: A mild tetradehydro-Diels–Alder reaction of aryldiyne compounds affords exclusively linear products
• Authors of publication: Lu, Yuling; Duan, Xianxian; Chen, Xia; Yao, Meng; Chen, Chunmei; Zhu, Hucheng; Luo, Zengwei; Zhang, Yonghui
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.7838 ± 0.0002 Å
• b: 9.3969 ± 0.0001 Å
• c: 19.7446 ± 0.0003 Å
• α: 90°
• β: 95.282 ± 0.001°
• γ: 90°
• Cell volume: 1807.56 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.2078
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No