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Threefold helical assembly via hy-droxy hydrogen bonds: the 2:1 co-crystal of bi-cyclo-[3.3.0]octane-endo-3,endo-7-diol and bi-cyclo-[3.3.0]octane-endo-3,exo-7-diol.

ABSTRACT: Reduction of bi-cyclo-[3.3.0]octane-3,7-dione yields a mixture of the endo-3,endo-7-diol and endo-3, exo-7-diol (C8H14O2) isomers (5 and 6). These form (5)2·(6) co-crystals in the monoclinic P21/n space group (with Z = 6, Z' = 1.5) rather than undergoing separation by means of fractional recrystallization or column chromatography. The mol-ecule of 5 occupies a general position, whereas the mol-ecule of 6 is disordered over two orientations across a centre of symmetry with occupancies of 0.463 (2) and 0.037 (2). Individual diol hy-droxy groups associate around a pseudo-threefold screw axis by means of hydrogen bonding. The second hy-droxy group of each diol behaves in a similar manner, generating a three-dimensional hydrogen-bonded network structure. This hydrogen-bond connectivity is identical to that present in three known helical tubuland diol-hydro-quinone co-crystals, and the new crystal structure is even more similar to two homologous aliphatic diol co-crystals.

SUBMITTER: Chan IYH 

PROVIDER: S-EPMC8061109 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature

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Threefold helical assembly <i>via</i> hy-droxy hydrogen bonds: the 2:1 co-crystal of bi-cyclo-[3.3.0]octane-<i>endo</i>-3,<i>endo</i>-7-diol and bi-cyclo-[3.3.0]octane-<i>endo</i>-3,<i>exo</i>-7-diol.

Chan Isa Y H IYH   Bhadbhade Mohan M MM   Bishop Roger R  

Acta crystallographica. Section E, Crystallographic communications 20210219 Pt 3

Reduction of bi-cyclo-[3.3.0]octane-3,7-dione yields a mixture of the <i>endo</i>-3,<i>endo</i>-7-diol and <i>endo</i>-3, <i>exo</i>-7-diol (C<sub>8</sub>H<sub>14</sub>O<sub>2</sub>) isomers (<b>5</b> and <b>6</b>). These form (<b>5</b>)<sub>2</sub>·(<b>6</b>) co-crystals in the monoclinic <i>P</i>2<sub>1</sub>/<i>n</i> space group (with <i>Z</i> = 6, <i>Z</i>' = 1.5) rather than undergoing separation by means of fractional recrystallization or column chromatography. The mol-ecule of <b>5</b> oc  ...[more]

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