The crystal structure of 2,2-difluoro-4-(trifluoromethyl)-2,5-dihydro-[1,3,2]dioxaborinino[5,4-c]chromen-3-ium-2-uide, C₁₁H₆BF₅O₃

Abstract

CCDC no.: 1443760The asymmetric unit of the title crystal structure is shown in the figure. Tables 1 and 2 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters. trifluoride diethyl etherate (9.1 mL, 45 mmol) was added to the solution of 3-(2,2,2-trifluoroacetyl)chroman-4-one (7.3 g, 30 mmol) in 80 mL CH 2 Cl 2 under N 2 . After 12 hours of stirring at room temperature, the mixture was refluxed for 12 h and then the solvent was removed. The crude product was recrystallized from CH 2 Cl 2 to give the title compound in a yield of 52.8%. Crystals suitable for single-crystal X-ray diffraction were obtained by evaporation from CH 2 Cl 2 at room temperature. Source of materials Experimental detailsAll H atoms were placed in idealized positions [C-H = 0.96 (methyl), 0.97 (methylene) and 0.93 Å (aromatic)] and included in the refinement in the riding-model approximation, with U iso (H) = 1.5Ueq(methyl C) and 1.2Ueq(methylene and aromatic C). The title structure was solved by direct methods and refined using the SHELXTL program package [1]. The atoms are disorder over two split positions (Table 2) and have occupancies of 0.929 and 0.071. CommentDifluoroboron compounds have wide range applications in sensors, optoelectronic devices, probes, and catalysis in the past few years [3][4][5][6]. Herein, we report the crystal structure of difluoroboron 3-(2,2,2-trifluoroacetyl)chroman-4-one. In the title crystal structure, the six-membered ring containing the boron atom is close to planarity. Furthermore,