Information card for entry 7064193

Structure parameters

• Formula: C12 H11 Cl3 N O2
• Calculated formula: C12 H11 Cl3 N O2
• Title of publication: Synthesis of CCl3-substituted amides, ketones, indenes by intermolecular reactions of β-CCl3-enones or β-CCl3-β-hydroxy ketones with various nucleophiles in CF3SO3H
• Authors of publication: Sokolov, Vladislav A.; Bakulina, Olga; Boyarskaya, Irina A.; Spiridonova, Dar'ya V.; Kryukova, Mariya A.; Vasilyev, Aleksander
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• a: 10.7611 ± 0.0004 Å
• b: 14.019 ± 0.0004 Å
• c: 9.5719 ± 0.0003 Å
• α: 90°
• β: 109.786 ± 0.004°
• γ: 90°
• Cell volume: 1358.77 ± 0.08 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0491
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No