Information card for entry 7062707

Structure parameters

• Formula: C20 H17 F3 O3 S
• Calculated formula: C20 H17 F3 O3 S
• SMILES: S1[C@@H]2[C@@H](c3cc(OC)c(OC)cc3[C@@]2(c2ccccc2)C(F)(F)F)CC1=O.S1[C@H]2[C@H](c3cc(OC)c(OC)cc3[C@]2(c2ccccc2)C(F)(F)F)CC1=O
• 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: 13.4778 ± 0.0002 Å
• b: 7.9198 ± 0.0001 Å
• c: 17.0401 ± 0.0003 Å
• α: 90°
• β: 108.952 ± 0.002°
• γ: 90°
• Cell volume: 1720.29 ± 0.05 ų
• Cell temperature: 99.9 ± 0.7 K
• Ambient diffraction temperature: 99.9 ± 0.7 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: 0.0369
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No