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Crystal structure of 7,8-di-chloro-4-oxo-4H-chromene-3-carbaldehyde.

ABSTRACT: In the title compound, C10H4Cl2O3, a dichlorinated 3-formyl-chromone derivative, the fused-ring system is slightly puckered [dihedral angle between the benzene and pyran rings = 3.66?(10)°]. The dihedral angle between the pyran ring and the formyl plane is 8.64?(7)°. In the crystal, mol-ecules are linked through ?-? stacking inter-actions [centroid-centroid distance between the benzene and pyran rings = 3.727?(2)?Å], C-H?O hydrogen bonds and short C?O contacts [2.838?(4)?Å]. Halogen bonds between the formyl O atoms and the Cl atoms at the 7-position [Cl?O = 2.984?(3)?Å, C-Cl?O = 170.83?(12)° and Cl?O-C = 116.05?(19)°] are also formed along the a axis, resulting in helical structures constructed by C-H?O hydrogen bonds and Cl?O halogen bonds along the b axis. In addition, type II halogen-halogen contacts between the chlorine atoms at the 7- and 8-positions [Cl?Cl = 3.519?(2)?Å, C-Cl?Cl = 171.24?(10)° and 88.74?(11)°] are observed.

SUBMITTER: Ishikawa Y

PROVIDER: S-EPMC4571352 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature

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Crystal structure of 7,8-di-chloro-4-oxo-4H-chromene-3-carbaldehyde.

Ishikawa Yoshinobu Y

Acta crystallographica. Section E, Crystallographic communications 20150708 Pt 8

In the title compound, C10H4Cl2O3, a dichlorinated 3-formyl-chromone derivative, the fused-ring system is slightly puckered [dihedral angle between the benzene and pyran rings = 3.66 (10)°]. The dihedral angle between the pyran ring and the formyl plane is 8.64 (7)°. In the crystal, mol-ecules are linked through π-π stacking inter-actions [centroid-centroid distance between the benzene and pyran rings = 3.727 (2) Å], C-H⋯O hydrogen bonds and short C⋯O contacts [2.838 (4) Å]. Halogen bonds betwee ...[more]

PMID: 26396751

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