Information card for entry 1557603

Structure parameters

• Formula: C21 H18 N2 O2 S
• Calculated formula: C21 H17 N3 O2 S
• SMILES: S(=O)(=O)(N=c1n(cc2c(c1)cccc2)c1ncccc1)c1ccc(cc1)C
• Title of publication: Efficient synthesis of cyclic amidine-based fluorophores via 6π-electrocyclic ring closure
• Authors of publication: Li, Guofeng; Zhao, Man; Xie, Junqiu; Yao, Ying; Mou, Lingyun; Zhang, Xiaowei; Guo, Xiaomin; Sun, Wangsheng; Wang, Zheng; Xu, Jiecheng; Xue, Jianzhong; Hu, Tao; Zhang, Ming; Li, Min; Hong, Liang
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 3586 - 3591
• a: 17.4822 ± 0.0003 Å
• b: 9.78677 ± 0.00016 Å
• c: 20.9912 ± 0.0004 Å
• α: 90°
• β: 103.576 ± 0.0017°
• γ: 90°
• Cell volume: 3491.13 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No