Information card for entry 7106782

Structure parameters

• Formula: C17 H14 F N S
• Calculated formula: C17 H14 F N S
• SMILES: S1C(=Nc2cc(ccc2/C1=C/c1ccc(cc1)F)C)C
• Title of publication: Synthesis of 4-methylene-4H-benzo[d][1,3]thiazines via a tandem reaction of 1-(2-alkynylphenyl)ketoxime with Lawesson's reagent
• Authors of publication: Guanyinsheng Qiu; Yi Hu; Qiuping Ding; Yiyuan; Peng; Xiangzheng Hu; Jie Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9708
• a: 7.036 ± 0.002 Å
• b: 27.191 ± 0.009 Å
• c: 7.8 ± 0.003 Å
• α: 90°
• β: 108.73 ± 0.004°
• γ: 90°
• Cell volume: 1413.2 ± 0.8 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: 0.0519
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No