Selvarani V, Neelakantan M A, Silambarasan V, Velmurugan D
Chemistry Research Centre, National Engineering College, K.R. Nagar, Kovilpatti 628 503, India.
Acta Crystallogr Sect E Struct Rep Online. 2013 Jan 1;69(Pt 1):o64. doi: 10.1107/S1600536812049598. Epub 2012 Dec 8.
The asymmetric unit of the title compound, C10H8O3, contains two independent mol-ecules, both of which are almost planar (r.m.s deviations for all non-H atoms of 0.044 and 0.053 Å). The dihedral angles between the benzene ring and the prop-1-yne group are 3.47 (1) and 3.07 (1)° in the two mol-ecules, and the prop-1-yne groups adopt extended conformations. In each mol-ecule, an intra-molecular O-H⋯O hydrogen bond involving the OH and aldehyde substituents forms an S(6) ring. In the crystal, mol-ecules are linked into cyclic centrosymmetric dimers via C-H⋯O hydrogen bonds, generating R2(2)(14) ring motifs. The crystal structure is further stabilized by aromatic π-π stacking inter-actions between the benzene rings [centroid-centroid distances = 3.813 (2) and 3.843 (2) Å].
标题化合物C10H8O3的不对称单元包含两个独立分子，二者均近乎平面（所有非H原子的均方根偏差分别为0.044和0.053 Å）。在这两个分子中，苯环与丙-1-炔基之间的二面角分别为3.47（1）°和3.07（1）°，且丙-1-炔基呈伸展构象。在每个分子中，涉及OH和醛取代基的分子内O—H⋯O氢键形成一个S(6)环。在晶体中，分子通过C—H⋯O氢键连接成中心对称的环状二聚体，形成R2(2)(14)环模式。晶体结构通过苯环之间的芳香π-π堆积相互作用[质心-质心距离 = 3.813（2）和3.843（2）Å]进一步稳定。
