2,2-Bis(pentafluorophenyloxy)-1,3-benzodioxole

Abstract

Key indicators: single-crystal X-ray study; T = 200 K; mean (C-C) = 0.003 Å; R factor = 0.051; wR factor = 0.133; data-to-parameter ratio = 13.6.The title compound, C 19 H 4 F 10 O 4 , an orthocarbonate of a vicincal aromatic diol and two monofunctional aromatic alcohols, was prepared for the purpose of collecting NMR data on orthocarbonates and for comparison with similar silicon compounds. The molecule does not exhibit any crystallographic symmetry. The fused ring system is almost perfectly planar. The angle between the least-squares planes through the pentafluorophenyl groups is 81.26 (6) . ExperimentalCrystal data C 19 H 4 F 10 O 4 M r = 486.22 Monoclinic, P2 1 =c a = 15.8249 (15) Å b = 6.3560 (7) Å c = 18.0213 (19) Å = 103.552 (9) V = 1762.2 (3) Å 3 Z = 4 Mo K radiation = 0.20 mm À1 T = 200 (3) K 0.30 Â 0.25 Â 0.10 mm Data collection Oxford XCalibur3 diffractometer Absorption correction: none 9833 measured reflections 4059 independent reflections 2950 reflections with I > 2(I) R int = 0.039 Refinement R[F 2 > 2(F 2 )] = 0.051 wR(F 2 ) = 0.133 S = 1.12 4059 reflections 299 parametersOnly H-atom displacement parameters refined Á max = 0.25 e Å À3 Á min = À0.25 e Å À3

The crystal structure of 2-methyl-β-naphthothiazole, C12H9NS

“…The latter requires sound structural information about the metrical parameters of such compounds. In continuation of our own interest in the structural variety of benzo-annealed heterocyclic compounds [7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22], the molecular and crystal structure of the title compound were determined. The structures of several benzothiazole derivatives have been published previously [23][24][25].…”