Crystal structure of 6,7-di­chloro-4-oxo-4H-chromene-3-carbaldehyde

Ishikawa Y.

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Crystal structure of 6,7-dichloro-4-oxo-4H-chromene-3-carbaldehyde

机译：6,7-二氯-4-氧代-4H-亚甲基-3-甲醛的晶体结构

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In the title compound, C10H4Cl2O3, a dichlorinated 3-formylchromone, 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, molecules 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 interactions [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)°].

机译：在标题化合物C10H4Cl2O3（一种二氯代3-甲酰基色酮）中，4H-亚甲基环的非H原子基本上共面（均方根= 0.01880.01Å），与最小二乘方平面的最大偏差为[0.043（2）Å ]表示吡喃C ＝ OC原子。 α，β-不饱和羰基O原子偏离最小二乘平面0.124（2）Å。色酮与甲酰基最小二乘平面之间的二面角为6.76（3）°。在晶体中，分子通过C–H andO氢键在平移对称性和反转对称性等价物之间连接，形成四联体，它们通过堆积相互作用进一步组装[苯环之间的质心-质心距离= 3.769（2）一种]。在滑移反射对称当量的6位Cl原子和7位Cl原子之间发现范德华接触[Cl⋯Cl = 3.4785（16）Å，C-Cl⋯Cl = 160.23（ 7）°和Cl = Cl-C = 122.59°（7）°]。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2015年第9期|共页
作者
Ishikawa Y.;
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中图分类晶体学;
关键词
CRYSTAL STRUCTURECHROMONEHYDROGEN BONDINGHALOGEN-HALOGEN CONTACTSTACKING INTERACTION;

机译：晶体结构氢氢键卤代-卤代接触相互作用;

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Crystal structure of 6,7-di­chloro-4-oxo-4H-chromene-3-carbaldehyde

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Crystal structure of 6,7-dichloro-4-oxo-4H-chromene-3-carbaldehyde