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

IF 0.9 Acta crystallographica. Section E, Structure reports online Pub Date : 2014-10-31 eCollection Date: 2014-11-01 DOI:10.1107/S1600536814023678
Samuel Estrada-Soto, Amanda Sánchez-Recillas, Gabriel Navarrete-Vázquez, Hugo Tlahuext
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Abstract

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 (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⋯π inter-actions, as well as by the aforementioned π-π inter-actions.

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4-甲基-7-丙氧基- 2h -铬-2- 1的晶体结构。
标题化合物C13H14O3的不对称单元包含两个独立的分子A和B,它们通过偏移π-π相互作用相互连接[质心间分离= 3.6087 (4)Å]。每个分子中的熔融苯环和吡喃-2- 1环本质上是共面的,分子A和分子B的二面角分别为1.22(12)°和1.57(12)°。同样,香豆素环体系与7-丙氧基取代基接近共面[分子A和分子B的C-C-O-C扭转角分别为2.9(2)和1.4(2)°]。在晶体中,分子通过C-H⋯O氢键连接,形成沿[100]的超分子带,这些带通过C-H⋯π相互作用以及上述π-π相互作用连接成三维网络。
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33.30%
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审稿时长
1.3 months
期刊介绍: Acta Crystallographica Section E: Structure Reports Online is the IUCr highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. In 2009, the journal published over 4000 structures. The average publication time is less than one month.
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