Estrada-Soto Samuel, Sánchez-Recillas Amanda, Navarrete-Vázquez Gabriel, Tlahuext Hugo
Facultad de Farmacia, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001 Col. Chamilpa CP 62100, Cuernavaca Mor., México.
Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001 Col., Chamilpa, CP 62100, Cuernavaca Mor., México.
Acta Crystallogr Sect E Struct Rep Online. 2014 Oct 31;70(Pt 11):451-3. doi: 10.1107/S1600536814023678. eCollection 2014 Nov 1.
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.
标题化合物C₁₃H₁₄O₃的不对称单元包含两个独立的分子,A和B,它们通过一个偏移π-π相互作用相互连接[质心间距 = 3.6087 (4) Å]。每个分子中稠合的苯环和吡喃-2-酮环基本共面,分子A和B的二面角分别为1.22 (12)°和1.57 (12)°。同样,香豆素环系和7-丙氧基取代基也接近共面[分子A和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,沿着[100]形成超分子带,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。