Trans-4-tert-Butyl-3-hydroxy-5-cyclohepten-1-one (I) ...

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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) Alaa S. Abd-El-Aziz, Mark Lautens, Alan J. Lough
Journal Acta Crystallographica ,
Date 1991
Volume C47
Issue 5
Start page 1047
End page 1050
Abstract (2) C~H1802, Mr=182"3, monoclinic, P21/a, a = 7.463 (3), b = 9.776 (3), c = 14-955 (5) A, fl = 97.33 °, V = 1082-2 A 3, Z = 4, Dx = 1.12 gcm -3, a(Mo Ka) = 0.71073/~, ~ = 0.70 cm-i, F(000) = 400, room temperature, R = 0.041 for 480 observed reflections. (5) CI3H2202, Mr = 210-3, orthorhombic, Pnab, a = 9.747 (1), b = 10.724 (2), c = 24.365 (4) A, V = 2546-8 A 3, Z = 8, Dx = 1-10 g cm -3, A(Mo Kce) = 0.71073 A, /z = 0.67 cm-l, F(000) = 928, room temperature, R = 0.037 for 521 observed reflections. In both (2) and (5) the hydroxyl group is trans with respect to the tert-butyl group. In (2) pairs of molecules are linked via hydrogen bonds [O...O (1-x, I-y, I-z) 2.809 (7)A] to form centrosymmetric dimers, while in (5) molecules are hydrogen bonded [O-..O(x, -0.5+y, 1.5-z) 2.847 (7) A] through 21 screw axes to form infinite chains. The highly strained seven-membered ring in (2) has a boat-type conformation and in (5) it has a sofa-type conformation.
DOI 10.1107/S0108270190010794

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