Information card for entry 1502303

Structure parameters

• Formula: C23 H19 F O2 S2
• Calculated formula: C23 H19 F O2 S2
• SMILES: S1C2=C(C(C(=C1SC)C(=O)c1ccccc1)c1ccc(F)cc1)C(=O)CCC2
• Title of publication: Regioselective synthesis of tetrahydrothiochromen-5-ones via a one-pot three-component solvent-free domino protocol.
• Authors of publication: Chowdhury, Sushobhan; Nandi, Ganesh Chandra; Samai, Subhasis; Singh, Maya Shankar
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 3762 - 3765
• a: 9.2779 ± 0.0013 Å
• b: 9.5225 ± 0.0013 Å
• c: 12.6163 ± 0.0014 Å
• α: 90.857 ± 0.01°
• β: 99.261 ± 0.01°
• γ: 113.392 ± 0.013°
• Cell volume: 1005.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1922
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No