Information card for entry 7155870

Structure parameters

• Formula: C17 H15 N O3 S
• Calculated formula: C17 H15 N O3 S
• SMILES: S1c2c(C(=O)N(C1CC(=O)OC)c1ccccc1)cccc2
• Title of publication: Double 1, 4-additions of (Thio)salicylamides/Thiosalicylic Acids with Propiolate Derivatives: A Direct, General Synthesis of Diverse Heterocyclic Scaffolds
• Authors of publication: Wang, Huihong; Shi, Tao; Gao, Weiwei; Zhang, Hong-Hua; Wang, Yongqiang; Li, Junfang; Hou, Yong sheng; Chen, Jin-Hong; Peng, Xue; Wang, Zhen
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 15.0717 ± 0.0008 Å
• b: 10.5131 ± 0.0005 Å
• c: 9.6899 ± 0.0005 Å
• α: 90°
• β: 99.871 ± 0.005°
• γ: 90°
• Cell volume: 1512.64 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No