Information card for entry 4036058

Structure parameters

• Formula: C12 H18 N4 O0 S
• Calculated formula: C12 H18 N4 S
• SMILES: S=C(Nc1ccccc1)N=C(N(C)C)N(C)C
• Title of publication: Visible-light-Catalyzed [3 + 1 + 2] Coupling Annulations for the Synthesis of Unsymmetrical Tri-substituted Amino-1,3,5-triazines.
• Authors of publication: Guo, Wei; Zhao, Mingming; Chengtang, Du; Zheng, Lvyin; Li, Luo; Chen, Liping; Tao, Kailiang; Tan, Wen; Xie, Zhen; Cai, Liuhuan; Fan, XiaoLin; Zhang, Kai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 16.5439 ± 0.0005 Å
• b: 12.7585 ± 0.0005 Å
• c: 13.4093 ± 0.0005 Å
• α: 90°
• β: 101.515 ± 0.003°
• γ: 90°
• Cell volume: 2773.4 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.044
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No