Moreno-Fuquen Rodolfo, Soto Diana M, Jaramillo-Gómez Luz M, Ellena Javier, Tenorio Juan C
Departamento de Química, Facultad de Ciencias, Universidad del Valle, Apartado 25360, Santiago de Cali, Colombia.
Acta Crystallogr Sect E Struct Rep Online. 2013 Jul 3;69(Pt 8):o1192-3. doi: 10.1107/S1600536813017674. eCollection 2013.
In the title compound, C21H22N2O, the planes of the two six-membered rings make a dihedral angle of 89.51 (7)°. The pyrrolidine ring has a puckering amplitude q 2 = 0.418 (3) and a pseudo-rotation phase angle ϕ2 = -166.8 (5), adopting a twist conformation (T). The other five-membered ring has a puckering amplitude q 2 = 0.247 (2) and a pseudo-rotation phase angle ϕ2 = -173.7 (5), adopting an envelope conformation with the CH2 atom adjacent to the C atom common with the pyrrolidine ring as the flap. In the crystal, mol-ecules are linked via C-H⋯N, enclosing R (2) 2(20) rings, forming chains propagating along [100]. The aceto-nitrile group is disordered over two positions and was refined with a fixed occupancy ratio of 0.56:0.44.
在标题化合物C21H22N2O中，两个六元环的平面形成的二面角为89.51 (7)°。吡咯烷环的褶皱幅度q 2 = 0.418 (3)，假旋转相角ϕ2 = -166.8 (5)，呈扭曲构象（T）。另一个五元环的褶皱幅度q 2 = 0.247 (2)，假旋转相角ϕ2 = -173.7 (5)，以与吡咯烷环共用C原子相邻的CH2原子为瓣的信封构象存在。在晶体中，分子通过C-H⋯N相连，形成R (2) 2(20)环，沿[100]方向形成链。乙腈基团在两个位置上无序分布，以0.56:0.44的固定占有率进行精修。
