Crystal structure of (1Z)-1-(4-chloro-benzyl-idene)-5-(4-meth-oxy-phen-yl)-3-oxopyrazolidin-1-ium-2-ide

Peter Mangwala Kimpende; Thi Kieu Oanh Doan; Quoc Trung Vu; Luc Van Meervelt

doi:10.1107/S1600536814014445

Crystal structure of (1Z)-1-(4-chloro-benzyl-idene)-5-(4-meth-oxy-phen-yl)-3-oxopyrazolidin-1-ium-2-ide

Acta Crystallogr Sect E Struct Rep Online. 2014 Jul 19;70(Pt 8):84-6. doi: 10.1107/S1600536814014445. eCollection 2014 Aug 1.

Authors

Peter Mangwala Kimpende¹, Thi Kieu Oanh Doan², Quoc Trung Vu², Luc Van Meervelt³

Affiliations

¹ Chemistry Department, University of Kinshasa, Kinshasa XI BP 212, Democratic Republic of the Congo.
² Faculty of Chemistry, Hanoi National University of Education, 136 - Xuan Thuy - Cau Giay, Hanoi, Vietnam.
³ Chemistry Department, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven (Heverlee), Belgium.

Abstract

The title mol-ecule, C17H15ClN2O2, is L-shaped with the 4-chloro-benzyl-idene ring almost coplanar with the planar pyrazolidine ring (r.m.s. deviation = 0.020 Å), making a dihedral angle of 4.83 (17)°. The 4-meth-oxy-phenyl ring is almost normal to the mean plane of the pyrazolidine ring and the 4-chloro-benzyl-idene ring, with dihedral angles of 87.36 (17) and 89.23 (16)°, respectively. The pyrazolidine ring occurs in the betaine form with a Z configuration for the exocyclic C=N bond. In the crystal, C-H⋯O and C-H⋯π inter-actions generate ribbons of mol-ecules along [1-10].

Keywords: betaine structure; crystal structure; pyrazolidinium ylide.