Diisopropyl terephthalate

Abstract

Key indicators: single-crystal X-ray study; T = 298 K; mean (C-C) = 0.003 Å; R factor = 0.056; wR factor = 0.170; data-to-parameter ratio = 18.1.The title compound, C 14 H 18 O 4 , comprises discrete centrosymmetric molecules. The crystal structure is stabilized by intermolecular contacts of the type C-HÁ Á ÁO. Related literatureFor related structures, see: dimethyl terephthalate (Brisse & Pé rez, 1976), diethyl terephthalate (Bailey, 1949; Hašek et al., 1982) and di-p-tolyl terephthalate (Ciajolo et al., 1991). Experimental Crystal data C 14 H 18 O 4 M r = 250.28 Monoclinic, P2 1 =c a = 9.208 (3) Å b = 9.718 (3) Å c = 15.844 (5) Å = 150.03 (2) V = 708.2 (6) Å 3 Z = 2 Mo K radiation = 0.09 mm À1 T = 298 (2) K 0.75 Â 0.49 Â 0.42 mm Data collection Oxford Diffraction Xcalibur CCD diffractometer Absorption correction: none 3803 measured reflections 1521 independent reflections 1267 reflections with I > 2(I) R int = 0.055 Refinement R[F 2 > 2(F 2 )] = 0.056 wR(F 2 ) = 0.17 S = 1.07 1521 reflections 84 parameters H-atom parameters constrained Á max = 0.28 e Å À3 Á min = À0.31 e Å À3