2023
DOI: 10.1515/ncrs-2023-0042
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The crystal structure of 2-(2-fluoro-4-methyl-5-((2,2,2-trifluoroethyl)thio)phenyl)isoindolin-1-one, C17H13F4NOS

Abstract: C17H13F4NOS, triclinic, P 1 ‾ $P\overline{1}$ (no. 2), a = 6.1249(7) Å, b = 9.9306(10) Å, c = 13.1754(13) Å, α = 83.116(8)°, β = 80.305(… Show more

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Cited by 1 publication
(2 citation statements)
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“…The single-crystal structures of compounds 10d and 18 were determined (Figures S1 and S2). Compound 18 (C 16 H 12 F 4 N 2 OS, M = 356.06 g/mol) crystallized in the triclinic space group P-1, with a = 6.1547(9) Å, b = 9.6685(9) Å, c = 13.1109(10) Å, α = 85.211(7)°, β = 80.405(10)°, γ = 72.260(11)°, and V = 732.25(15) Å 3 , Z = 2, T = 150.00(10) K, μ (Cu Kα) = 2.474 mm –1 , and Dcalc = 1.616 g/cm 3 . A total of 4785 reflections were collected (6.842° ≤ 2θ ≤ 147.402°), 2849 of which were unique ( R int = 0.0563, R sigma = 0.0800).…”
Section: Resultsmentioning
confidence: 99%
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“…The single-crystal structures of compounds 10d and 18 were determined (Figures S1 and S2). Compound 18 (C 16 H 12 F 4 N 2 OS, M = 356.06 g/mol) crystallized in the triclinic space group P-1, with a = 6.1547(9) Å, b = 9.6685(9) Å, c = 13.1109(10) Å, α = 85.211(7)°, β = 80.405(10)°, γ = 72.260(11)°, and V = 732.25(15) Å 3 , Z = 2, T = 150.00(10) K, μ (Cu Kα) = 2.474 mm –1 , and Dcalc = 1.616 g/cm 3 . A total of 4785 reflections were collected (6.842° ≤ 2θ ≤ 147.402°), 2849 of which were unique ( R int = 0.0563, R sigma = 0.0800).…”
Section: Resultsmentioning
confidence: 99%
“…S1 and S2). 40 1 presents the bioassay results, demonstrating that most of the target compounds significantly inhibited T. cinnabarinus in the greenhouse. LC 50 values of highly active compounds are shown in Table 2.…”
Section: ■ Density Functional Theory Analysismentioning
confidence: 99%