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(4-Nitrophenyl)methyl 2,3-dihydro-1H-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 co...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947806/ https://www.ncbi.nlm.nih.gov/pubmed/29765726 http://dx.doi.org/10.1107/S2056989018002451 |
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author | 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. |
author_facet | 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. |
author_sort | Zukerman-Schpector, Julio |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-5947806 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-59478062018-05-15 (4-Nitrophenyl)methyl 2,3-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis 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. Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2018-02-23 /pmc/articles/PMC5947806/ /pubmed/29765726 http://dx.doi.org/10.1107/S2056989018002451 Text en © Zukerman-Schpector et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/ |
spellingShingle | Research Communications 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. (4-Nitrophenyl)methyl 2,3-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
title | (4-Nitrophenyl)methyl 2,3-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
title_full | (4-Nitrophenyl)methyl 2,3-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
title_fullStr | (4-Nitrophenyl)methyl 2,3-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
title_full_unstemmed | (4-Nitrophenyl)methyl 2,3-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
title_short | (4-Nitrophenyl)methyl 2,3-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
title_sort | (4-nitrophenyl)methyl 2,3-dihydro-1h-pyrrole-1-carboxylate: crystal structure and hirshfeld analysis |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947806/ https://www.ncbi.nlm.nih.gov/pubmed/29765726 http://dx.doi.org/10.1107/S2056989018002451 |
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