Information card for entry 7062704

Structure parameters

• Formula: C12 H7 F3 O S
• Calculated formula: C12 H7 F3 O S
• SMILES: S1[C@@H]2C(c3c([C@H]2C(F)(F)F)cccc3)=CC1=O.S1[C@H]2C(c3c([C@@H]2C(F)(F)F)cccc3)=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: 4.7366 ± 0.0002 Å
• b: 25.8695 ± 0.0008 Å
• c: 8.5888 ± 0.0004 Å
• α: 90°
• β: 97.737 ± 0.004°
• γ: 90°
• Cell volume: 1042.83 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No