Information card for entry 7159907

Structure parameters

• Formula: C18 H13 F3 N2 O S
• Calculated formula: C18 H13 F3 N2 O S
• SMILES: S(/C=C(c1ccccc1)/c1nc2c(n(c1=O)C)cccc2)C(F)(F)F
• Title of publication: Efficient synthesis of SCF₃-containing 3-alkenylquinoxalinones <i>via</i> three-component radical cascade reaction.
• Authors of publication: Wang, Si-Yu; Liu, Chu; Yang, Wei; Tian, Zhong-Ying; Yuan, Lin; Xie, Long-Yong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 18
• Pages of publication: 3740 - 3745
• a: 4.788 ± 0.0012 Å
• b: 10.509 ± 0.003 Å
• c: 16.019 ± 0.004 Å
• α: 90.169 ± 0.003°
• β: 91.422 ± 0.003°
• γ: 90.026 ± 0.003°
• Cell volume: 805.8 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0582
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No