Murugan J, Haribabu J, Reddy B S R, Rajarajan G, Murugavel S
Department of Physics, Sree Krishna College of Engineering, Anicut, Vellore 632 001, India.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 6;69(Pt 4):o493-4. doi: 10.1107/S1600536813005825. Print 2013 Apr 1.
In the title compound, C40H29N3O3S, the pyran ring adopts a sofa conformation, the thia-zolidine ring adopts a twisted conformation and the pyrrolidine ring adopts an envelope conformation with the N atom as the flap. The pyrazole ring is essentially planar [maximum deviation = 0.002 (2) Å] and forms dihedral angles of 4.8 (1) and 39.0 (1)°, respectively, with the benzene rings attached to the N and C atoms. The acenapthylene ring system is approximately planar [maximum deviation = 0.058 (2) Å] and forms dihedral angles of 85.9 (1) and 48.5 (1)°, respectively, with the pyrollothia-zole and chromene ring systems. The mol-ecular conformation is stabilized by three weak intra-molecular C-H⋯O hydrogen bonds, which generate one S(8) and two S(6) ring motifs. In the crystal, pairs of C-H⋯O hydrogen bonds link centrosymmetrically related mol-ecules into dimers, generating R 2 (2)(14) ring motifs. The crystal packing also features pairs of C-H⋯π inter-actions, which link the dimers into a supra-molecular chain along the b axis.
在标题化合物C40H29N3O3S中，吡喃环呈沙发式构象，噻唑烷环呈扭曲构象，吡咯烷环呈信封式构象，以氮原子为折边。吡唑环基本为平面结构[最大偏差 = 0.002 (2) Å]，分别与连接到氮原子和碳原子上的苯环形成4.8 (1)°和39.0 (1)°的二面角。苊烯环系近似为平面结构[最大偏差 = 0.058 (2) Å]，分别与吡咯并噻唑和色烯环系形成85.9 (1)°和48.5 (1)°的二面角。分子构象通过三个弱分子内C—H⋯O氢键得以稳定，这些氢键形成了一个S(8)和两个S(6)环模式。在晶体中，成对的C—H⋯O氢键将中心对称相关的分子连接成二聚体，形成R 2 (2)(14)环模式。晶体堆积还具有成对的C—H⋯π相互作用，这些相互作用将二聚体沿b轴连接成超分子链。
