Arshad Afsheen, Osman Hasnah, Lam Chan Kit, Hemamalini Madhukar, Fun Hoong-Kun
Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1072-3. doi: 10.1107/S1600536811012189. Epub 2011 Apr 7.
In the title compound, C(20)H(15)N(3)O(3)S, the thia-zole ring is approximately planar, with a maximum deviation of 0.003 (1) Å, and makes dihedral angles of 7.44 (6) and 1.88 (6)° with the hy-droxy-substituted phenyl ring and the pyran ring, respectively. The hydroxyl group is disordered over two sets of sites, with an occupancy ratio of 0.567 (3):0.433 (3). In the crystal, the major disorder component mol-ecules are connected via bifurcated (three-centre) O-H⋯O and C-H⋯O hydrogen bonds, generating R(1) (2)(6) motifs and resulting in supra-molecular chains along the a axis. In the minor occupancy component, however, mol-ecules are connected via C-H⋯O hydrogen bonds, forming supra-molecular chains along the b axis. Furthermore, the crystal structure is stabilized by π-π inter-actions between the thia-zole rings [centroid-centroid distance = 3.5476 (7) Å].
在标题化合物C(20)H(15)N(3)O(3)S中，噻唑环近似平面，最大偏差为0.003 (1) Å，与羟基取代的苯环和吡喃环分别形成7.44 (6)°和1.88 (6)°的二面角。羟基在两组位置上无序，占有率比为0.567 (3):0.433 (3)。在晶体中，主要无序组分分子通过分叉（三中心）O-H⋯O和C-H⋯O氢键相连，生成R(1) (2)(6) motif并沿a轴形成超分子链。然而，在次要占有率组分中，分子通过C-H⋯O氢键相连，沿b轴形成超分子链。此外，晶体结构通过噻唑环之间的π-π相互作用得以稳定[质心-质心距离 = 3.5476 (7) Å]。
