Information card for entry 7062705

Structure parameters

• Formula: C20 H17 F3 O2 S
• Calculated formula: C20 H17 F3 O2 S
• SMILES: s1cc(cc1[C@@H](c1ccc(OC)cc1)C(F)(F)F)c1ccc(OC)cc1
• Title of publication: TfOH-promoted multichannel transformations of trifluoromethyl side chain substituted thiophene and furan families to access antimicrobial agents
• Authors of publication: Khoroshilova, Olesya V.; Borovkova, Kristina E.; Nikiforova, Lia R.; Salmova, Julia V.; Taraskin, Artem O.; Spiridonova, Daria V.; Vasilyev, Aleksander V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 39
• Pages of publication: 18492 - 18516
• a: 9.3648 ± 0.0005 Å
• b: 5.3613 ± 0.0003 Å
• c: 17.6629 ± 0.001 Å
• α: 90°
• β: 100.307 ± 0.006°
• γ: 90°
• Cell volume: 872.5 ± 0.09 ų
• Cell temperature: 104.7 ± 0.9 K
• Ambient diffraction temperature: 104.7 ± 0.9 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No