H. M. Doesburg, G. H. Petit, E. Merckx
Apr 15, 1982
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Journal
Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry
Abstract
The crystal structure of the (2R)-3,3,3-trifluoro-2methoxy-2-phenylpropionic acid (R-TMPPA) ester of trans-4-tert-butylcyclohexanol has been determined from Mo Ka data. C20H27FaO 3, M r = 372.4, is monoclinic, P21, with Z 2, a = 6.993 (5), b = 11.288(6), c = 12.303(6)/1, f l = 95.51 (5) ° , V = 9 6 7 / t 3, D x = 1.28 Mg m -3,/t -0.112 mm -~, m.p. 326 K. The structure was solved by a combination of a priori direct methods and an adapted DIRDIF version (application of direct methods when a qualitatively bad structural fragment is given) and refined by least squares to a final R 0.047 for 2003 reflections. The orientation of the trans-4-tert-butylcyclohexyl residue with respect to the R-TMPPA ester is different from that in other equatorial esters. The other geometrical parameters are unexceptional.