Information card for entry 7159910

Structure parameters

• Formula: C23 H17 F2 N O3 S2
• Calculated formula: C23 H17 F2 N O3 S2
• SMILES: S(=O)(=O)(/N=C1\OC(=C(SC(F)F)c2c1cccc2)c1ccccc1)c1ccc(cc1)C
• Title of publication: Synthesis of deuteriodifluoromethylthiolated isocoumarins-1-imines and isocoumarins enabled by multi-component reagents system (MCRS).
• Authors of publication: Li, Xuemin; Shi, Haofeng; He, Jiaxin; Wu, Jialiang; Sun, Fengxia; Du, Yunfei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 19
• Pages of publication: 3882 - 3886
• a: 13.093 ± 0.0001 Å
• b: 19.0071 ± 0.0002 Å
• c: 8.6034 ± 0.0001 Å
• α: 90°
• β: 104.253 ± 0.001°
• γ: 90°
• Cell volume: 2075.14 ± 0.04 ų
• Cell temperature: 301.54 ± 0.1 K
• Ambient diffraction temperature: 301.54 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No