Information card for entry 7156214

Structure parameters

• Formula: C17 H12 O3 S
• Calculated formula: C17 H12 O3 S
• Title of publication: Darzens reaction of thioisatins and sulfonium salts: approach to the synthesis of thiochromenone derivatives with anticancer potency.
• Authors of publication: Shen, Jinhui; Yang, Yang; Hou, Xiaoli; Zeng, Wenlei; Yu, Aimin; Zhao, Xiaowei; Meng, Xiangtai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 3487 - 3494
• a: 8.2863 ± 0.001 Å
• b: 8.959 ± 0.0011 Å
• c: 10.6474 ± 0.0012 Å
• α: 87.057 ± 0.01°
• β: 70.068 ± 0.011°
• γ: 71.08 ± 0.011°
• Cell volume: 701.38 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No