Information card for entry 7062706

Structure parameters

• Formula: C19 H17 F3 O
• Calculated formula: C19 H17 F3 O
• SMILES: FC(F)(F)[C@@H]1[C@H]2Oc3c([C@H]2c2c(c(cc(C)c12)C)C)cccc3.FC(F)(F)[C@H]1[C@@H]2Oc3c([C@@H]2c2c(c(cc(C)c12)C)C)cccc3
• 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: 5.85016 ± 0.00009 Å
• b: 11.07614 ± 0.00016 Å
• c: 23.2374 ± 0.0003 Å
• α: 90°
• β: 93.4883 ± 0.0014°
• γ: 90°
• Cell volume: 1502.93 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No