Information card for entry 7243704

Structure parameters

• Formula: C21 H19 N3 O S
• Calculated formula: C21 H19 N3 O S
• SMILES: n1c(N/C(CCCCC#N)=C\C(=O)c2ccccc2)sc2c1cccc2
• Title of publication: Photoinduced remote heteroaryl migration accompanied by cyanoalkylacylation in continuous flow
• Authors of publication: Duan, Xiu; Sun, Qi; Yuan, Xin; Qin, Long-Zhou; Zhang, Xin-Peng; Liu, Jie; Wu, Meng-Yu; Zhu, Shan-Shan; Ma, Can-Liang; Qiu, Jiang-Kai; Guo, Kai
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 22
• Pages of publication: 8916 - 8921
• a: 7.2246 ± 0.0008 Å
• b: 11.8631 ± 0.0011 Å
• c: 20.815 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1784 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.139
• 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