Information card for entry 7240768

Structure parameters

• Formula: C17 H15 F3 N3 O S2
• Calculated formula: C17 H15 F3 N3 O S2
• SMILES: S=C1Nc2c(c3nc4n(c13)cccc4C(F)(F)F)cccc2.S(=O)(C)C
• Title of publication: 6π-Electrocyclization in water: microwave-assisted synthesis of polyheterocyclic-fused quinoline-2-thiones
• Authors of publication: Li, Xiao-Yun; Liu, Yan; Chen, Xiao-Lan; Lu, Xin-Yuan; Liang, Xing-Xing; Zhu, Shan-Shan; Wei, Chuan-Wan; Qu, Ling-Bo; Yu, Bing
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 14
• Pages of publication: 4445 - 4449
• a: 7.145 ± 0.0006 Å
• b: 10.3161 ± 0.0009 Å
• c: 12.2769 ± 0.0011 Å
• α: 101.41 ± 0.003°
• β: 103.927 ± 0.003°
• γ: 93.498 ± 0.002°
• Cell volume: 855.32 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No