Abstract
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, molecules are linked via C—H⋯N, enclosing R 2 2(20) rings, forming chains propagating along [100]. The acetonitrile group is disordered over two positions and was refined with a fixed occupancy ratio of 0.56:0.44.
Highlights
Structure ReportsTenoriob a Departamento de Quımica, Facultad de Ciencias, Universidad del Valle, Apartado
In the title compound, C21H22N2O, the planes of the two sixmembered rings make a dihedral angle of 89.51 (7)
Molecules are linked via C—H N, enclosing R22(20) rings, forming chains propagating along [100]
Summary
Tenoriob a Departamento de Quımica, Facultad de Ciencias, Universidad del Valle, Apartado. 25360, Santiago de Cali, Colombia, and bInstituto de Fısica de São Carlos, IFSC, Universidade de São Paulo, USP, São Carlos, SP, Brazil. Key indicators: single-crystal X-ray study; T = 295 K; mean (C–C) = 0.004 Å; disorder in main residue; R factor = 0.059; wR factor = 0.191; data-to-parameter ratio = 14.5. The pyrrolidine ring has a puckering amplitude q2 = 0.418 (3) and a pseudo-rotation phase angle ’2 = 166.8 (5), adopting a twist conformation (T). The other five-membered ring has a puckering amplitude q2 = 0.247 (2) and a pseudo-rotation phase angle ’2 = 173.7 (5), adopting an envelope conformation with the CH2 atom adjacent to the C atom common with the pyrrolidine ring as the flap. The acetonitrile group is disordered over two positions and was refined with a fixed occupancy ratio of 0.56:0.44
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