Trans-4-tert-Butyl-3-hydroxy-5-cyclohepten-1-one (I) ...
|Title||Trans-4-tert-Butyl-3-hydroxy-5-cyclohepten-1-one (I) and trans-6-tert-butyl-3-hydroxy-2,7-dimethyl-4-cyclohepten-1-one (II).|
|Author(s)||A. Abd-El-Aziz, M. Lautens, A. Lough|
|Journal||Section Title: Crystallography and Liquid Crystals, Acta Crystallographica, Section C: Crystal Structure Communications|
|Abstract||The title compd. (I) is monoclinic, space group P21/a, with a 7.463(3), b 9.776(3), c 14.955(5) Ã…, and Î² 97.33Â°; Z = 4 for dc = 1.12; final R = 0.041 for 480 reflections. Title compd. (II) is orthorhombic, space group Pnab, with a 9.747(1), b = 10.724(2), and c 24.365(4) Ã…; Z = 8 for dc = 1.10; final R = 0.037 for 521 reflections. In both I and II the OH group is trans with respect to the tert-Bu group. In I pairs of mols. are linked via H bonds [O...O (1 - x, 1 - y, 1 - z) 2.809(7) Ã…] to form centrosym. dimers, while in II mols. are H bonded [O...O (x, -0.5 + y, 1.5 - z) 2.847(7) Ã…] through 21 screw axes to form infinite chains. The highly strained seven-membered ring in I has a boat-type conformation and in II it has a sofa-type conformation. At. coordinates are given. [on SciFinder(R)]|
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