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Crystal structure of 4-methyl-7-prop-oxy-2H-chromen-2-one.

ABSTRACT: The asymmetric unit of the title compound, C13H14O3, contains two independent mol-ecules, A and B, that are inter-connected through an offset ?-? inter-action [inter-centroid separation = 3.6087?(4)?Å]. The fused benzene and pyran-2-one rings in each mol-ecule are essentially coplanar, having dihedral angles of 1.22?(12) and 1.57?(12)° for mol-ecules A and B, respectively. Similarly, the coumarin ring system and the 7-prop-oxy substituent are close to being coplanar [C-C-O-C torsion angles = 2.9?(2) and 1.4?(2)° for mol-ecules A and B, respectively]. In the crystal, the mol-ecules are connected by C-H?O hydrogen bonds, forming supra-molecular tapes along [100] that are linked into a three-dimensional network by C-H?? inter-actions, as well as by the aforementioned ?-? inter-actions.

SUBMITTER: Estrada-Soto S

PROVIDER: S-EPMC4257269 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature

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Crystal structure of 4-methyl-7-prop-oxy-2H-chromen-2-one.

Estrada-Soto Samuel S Sánchez-Recillas Amanda A Navarrete-Vázquez Gabriel G Tlahuext Hugo H

Acta crystallographica. Section E, Structure reports online 20141031 Pt 11

The asymmetric unit of the title compound, C13H14O3, contains two independent mol-ecules, A and B, that are inter-connected through an offset π-π inter-action [inter-centroid separation = 3.6087 (4) Å]. The fused benzene and pyran-2-one rings in each mol-ecule are essentially coplanar, having dihedral angles of 1.22 (12) and 1.57 (12)° for mol-ecules A and B, respectively. Similarly, the coumarin ring system and the 7-prop-oxy substituent are close to being coplanar [C-C-O-C torsion angles = 2.9 ...[more]

PMID: 25484772

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