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Redetermination of 3,5-dimethyl-phenol.

ABSTRACT: The previous structure determination [Gillier-Pandraud et al. (1972 ?). C. R. Acad. Sci. Ser. C, 275, 1495] of the title compound, C(8)H(10)O, did not report atomic coordinates. There are two mol-ecules in the asymmetric unit, A and B, which both show approximate non-crystallographic C(s) symmetry. The intra-cyclic C-C-C angles cover the range 118.74?(12)-121.76?(13)°. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, generating [001] C(2) (2)(4) chains such that mol-ecules A and B alternate. There is no aromatic ?-? stacking in the crystal as the shortest centroid-centroid distance is greater than 4.74?Å.

SUBMITTER: Betz R

PROVIDER: S-EPMC3089283 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature

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Redetermination of 3,5-dimethyl-phenol.

Betz Richard R McCleland Cedric C Marchand Harold H

Acta crystallographica. Section E, Structure reports online 20110416 Pt 5

The previous structure determination [Gillier-Pandraud et al. (1972 ▶). C. R. Acad. Sci. Ser. C, 275, 1495] of the title compound, C(8)H(10)O, did not report atomic coordinates. There are two mol-ecules in the asymmetric unit, A and B, which both show approximate non-crystallographic C(s) symmetry. The intra-cyclic C-C-C angles cover the range 118.74 (12)-121.76 (13)°. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, generating [001] C(2) (2)(4) chains such that mol-ecules A and B ...[more]

PMID: 21754460

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