Information card for entry 1518127

Structure parameters

• Formula: C23 H15 F3 O2 S
• Calculated formula: C23 H15 F3 O2 S
• SMILES: FC(F)(F)c1ccc(C2=C(Sc3c(C2=O)cccc3)c2ccc(OC)cc2)cc1
• Title of publication: Nickel-catalyzed reaction of thioisatins and alkynes: a facile synthesis of thiochromones.
• Authors of publication: Inami, Tasuku; Kurahashi, Takuya; Matsubara, Seijiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5660 - 5662
• a: 5.591 ± 0.002 Å
• b: 16.262 ± 0.006 Å
• c: 21.37 ± 0.008 Å
• α: 90°
• β: 91.569 ± 0.008°
• γ: 90°
• Cell volume: 1942.2 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1576
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No