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Crystal structure of 2-hy-droxy-3-(prop-2-yn-1-yl)naphthalene-1,4-dione.

ABSTRACT: The naphtho-quinone unit of the title compound, C₁₃H₈O₃, is essentially planar, with an r.m.s. deviation of 0.013?Å for the non-H atoms. The essentially linear propargyl group is tilted by ca 113° relative to the naphtho-quinone plane. In the crystal, mol-ecules are linked via a pair of O-H?O hydrogen bonds, forming an inversion dimer. The dimers are further linked via pairs of C-H?O hydrogen bonds into a tape structure along [20]. No ?-? stacking is observed in the present case as it could be expected for naphtho-quinone derivatives.

SUBMITTER: Raquel Geralda I

PROVIDER: S-EPMC6127683 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of 2-hy-droxy-3-(prop-2-yn-1-yl)naphthalene-1,4-dione.

Raquel Geralda Isidório I Flaviano Melo Ottoni O Ricardo José Alves A Nivaldo Lúcio Speziali S

Acta crystallographica. Section E, Crystallographic communications 20180824 Pt 9

The naphtho-quinone unit of the title compound, C13H8O3, is essentially planar, with an r.m.s. deviation of 0.013 Å for the non-H atoms. The essentially linear propargyl group is tilted by ca 113° relative to the naphtho-quinone plane. In the crystal, mol-ecules are linked via a pair of O-H⋯O hydrogen bonds, forming an inversion dimer. The dimers are further linked via pairs of C-H⋯O hydrogen bonds into a tape structure along [20]. No π-π sta ...[more]

PMID: 30225125

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