Information card for entry 7240755

Structure parameters

• Formula: C18 H20 N2 O2
• Calculated formula: C18 H20 N2 O2
• SMILES: N1(C(=O)[C@@]2(CC(C(=O)C[C@@H]2C1)(C)C)C)c1ccc(cc1)C#N.N1(C(=O)[C@]2(CC(C(=O)C[C@H]2C1)(C)C)C)c1ccc(cc1)C#N
• Title of publication: Radical cyclization of 1,6-dienes with azobis(alkylcarbonitriles) on water under additive-free conditions
• Authors of publication: Liu, Yi; Meng, Ya-Nan; Huang, Xun-Jie; Qin, Fu-Hua; Wu, Dapeng; Shao, Qianjun; Guo, Zhiyong; Li, Qiang; Wei, Wen-Ting
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 14
• Pages of publication: 4593 - 4596
• a: 11.8025 ± 0.0004 Å
• b: 6.6554 ± 0.0002 Å
• c: 19.9584 ± 0.0008 Å
• α: 90°
• β: 90.687 ± 0.002°
• γ: 90°
• Cell volume: 1567.63 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No