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Crystal structure of 6,7-di-chloro-4-oxo-4H-chromene-3-carbaldehyde.

ABSTRACT: In the title compound, C10H4Cl2O3, a dichlorinated 3-formyl-chromone, the non-H atoms of the 4H-chromene ring are essentially coplanar (r.m.s. = 0.0188?Å), with the largest deviation from the least-squares plane [0.043?(2)?Å] being for the pyran C=O C atom. The ?,?-unsaturated carbonyl O atom deviates from the least-square plane by 0.124?(2)?Å. The dihedral angle between the chromone and formyl least-square planes is 6.76?(3)°. In the crystal, mol-ecules are linked through C-H?O hydrogen bonds between the translation-symmetry and inversion-symmetry equivalents to form tetrads, which are further assembled by stacking inter-actions [centroid-centroid distance between the benzene rings = 3.769?(2)?Å]. van der Waals contacts are found between the Cl atoms at the 6-position and the Cl atoms at 7-position of the glide-reflection-symmetry equivalents [Cl?Cl = 3.4785?(16)?Å, C-Cl?Cl = 160.23?(7)° and Cl?Cl-C = 122.59?(7)°].

SUBMITTER: Ishikawa Y

PROVIDER: S-EPMC4555387 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of 6,7-di-chloro-4-oxo-4H-chromene-3-carbaldehyde.

Ishikawa Yoshinobu Y

Acta crystallographica. Section E, Crystallographic communications 20150812 Pt 9

In the title compound, C10H4Cl2O3, a dichlorinated 3-formyl-chromone, the non-H atoms of the 4H-chromene ring are essentially coplanar (r.m.s. = 0.0188 Å), with the largest deviation from the least-squares plane [0.043 (2) Å] being for the pyran C=O C atom. The α,β-unsaturated carbonyl O atom deviates from the least-square plane by 0.124 (2) Å. The dihedral angle between the chromone and formyl least-square planes is 6.76 (3)°. In the crystal, mol-ecules are linked through C-H⋯O hydrogen bonds b ...[more]

PMID: 26396886

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