Affiliations 

  • 1 Laboratório de Cristalografia, Esterodinâmica e Modelagem Molecular, Departamento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil
  • 2 Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil
  • 3 Instituto de Química, Universidade Estadual de Campinas, UNICAMP, CP 6154, CEP. 13084-971, Campinas, São Paulo, Brazil
  • 4 Department of Physics, Bhavan's Sheth R. A. College of Science, Ahmedabad, Gujarat 380 001, India
  • 5 Centre for Crystalline Materials, School of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia
Acta Crystallogr E Crystallogr Commun, 2018 Mar 01;74(Pt 3):371-375.
PMID: 29765726 DOI: 10.1107/S2056989018002451

Abstract

In the title compound, C12H12N2O4, the di-hydro-pyrrole ring is almost planar (r.m.s. deviation = 0.0049 Å) and is nearly coplanar with the adjacent C2O2 residue [dihedral angle = 4.56 (9)°], which links to the 4-nitro-benzene substituent [dihedral angle = 4.58 (8)°]. The mol-ecule is concave, with the outer rings lying to the same side of the central C2O2 residue and being inclined to each other [dihedral angle = 8.30 (7)°]. In the crystal, supra-molecular layers parallel to (10-5) are sustained by nitro-benzene-C-H⋯O(carbon-yl) and pyrrole-C-H⋯O(nitro) inter-actions. The layers are connected into a three-dimensional architecture by π(pyrrole)-π(nitro-benzene) stacking [inter-centroid separation = 3.7414 (10) Å] and nitro-O⋯π(pyrrole) inter-actions.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.