(4-Nitrophenyl)methyl 2,3-dihydro-1 H -pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis

In the title compound, C 12 H 12 N 2 O 4 , the dihydropyrrole ring is almost planar (r.m.s. deviation = 0.0049 Å) and is nearly coplanar with the adjacent C 2 O 2 residue [dihedral angle = 4.56 (9)°], which links to the 4-nitrobenzene substituent [dihedral angle = 4.58 (8)°]. The molecule is concave...

Full description

Saved in:
Bibliographic Details
Published inActa crystallographica. Section E, Crystallographic communications Vol. 74; no. 3; pp. 371 - 375
Main Authors Zukerman-Schpector, Julio, Soto-Monsalve, Monica, De Almeida Santos, Regina H., Garcia, Ariel L. L., Correia, Carlos Roque D., Jotani, Mukesh M., Tiekink, Edward R. T.
Format Journal Article
LanguageEnglish
Published 01.03.2018
Online AccessGet full text

Cover

More Information
Summary:In the title compound, C 12 H 12 N 2 O 4 , the dihydropyrrole ring is almost planar (r.m.s. deviation = 0.0049 Å) and is nearly coplanar with the adjacent C 2 O 2 residue [dihedral angle = 4.56 (9)°], which links to the 4-nitrobenzene substituent [dihedral angle = 4.58 (8)°]. The molecule is concave, with the outer rings lying to the same side of the central C 2 O 2 residue and being inclined to each other [dihedral angle = 8.30 (7)°]. In the crystal, supramolecular layers parallel to (10-5) are sustained by nitrobenzene-C—H...O(carbonyl) and pyrrole-C—H...O(nitro) interactions. The layers are connected into a three-dimensional architecture by π(pyrrole)–π(nitrobenzene) stacking [inter-centroid separation = 3.7414 (10) Å] and nitro-O...π(pyrrole) interactions.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989018002451