(4-Nitrophenyl)methyl 2,3-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis
In the title compound, C12H12N2O4, the dihydropyrrole ring is almost planar (r.m.s. deviation = 0.0049 A ˚ ) and is nearly coplanar with the adjacent C2O2 residue [dihedral angle = 4.56 (9˚)], which links to the 4-nitrobenzene substituent [dihedral angle = 4.58 (8˚)]. The molecule is concave, with...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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2018
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| Online Access: | http://eprints.sunway.edu.my/774/ http://eprints.sunway.edu.my/774/1/Tieknink%204%20Nitrophenyl%20Acta%20Cryst.%202018%20E74%20371.pdf |
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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 |
| building | SU Institutional Repository |
| collection | Online Access |
| description | In the title compound, C12H12N2O4, the dihydropyrrole ring is almost planar (r.m.s. deviation = 0.0049 A ˚ ) and is nearly coplanar with the adjacent C2O2 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 C2O2 residue and being inclined to each other [dihedral angle = 8.30 (7˚)]. In the crystal, supramolecular layers parallel to (105) 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) A ˚ ] and nitro-O...π(pyrrole) interactions. |
| first_indexed | 2025-11-14T21:14:41Z |
| format | Article |
| id | sunway-774 |
| institution | Sunway University |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T21:14:41Z |
| publishDate | 2018 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | sunway-7742020-10-07T09:16:37Z http://eprints.sunway.edu.my/774/ (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. * QD Chemistry In the title compound, C12H12N2O4, the dihydropyrrole ring is almost planar (r.m.s. deviation = 0.0049 A ˚ ) and is nearly coplanar with the adjacent C2O2 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 C2O2 residue and being inclined to each other [dihedral angle = 8.30 (7˚)]. In the crystal, supramolecular layers parallel to (105) 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) A ˚ ] and nitro-O...π(pyrrole) interactions. 2018 Article PeerReviewed text en http://eprints.sunway.edu.my/774/1/Tieknink%204%20Nitrophenyl%20Acta%20Cryst.%202018%20E74%20371.pdf Zukerman-Schpector, Julio and Soto-Monsalve, Monica and De Almeida Santos, Regina H. and Garcia, Ariel L. L. and Correia, Carlos Roque D. and Jotani, Mukesh M. and Tiekink, Edward R. T. * (2018) (4-Nitrophenyl)methyl 2,3-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis. Acta Crystallographica Section E Crystallographic Communications, 74 (3). pp. 371-375. ISSN 2056-9890 http://doi.org/10.1107/S2056989018002451 doi:10.1107/S2056989018002451 |
| spellingShingle | QD Chemistry 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 | QD Chemistry |
| url | http://eprints.sunway.edu.my/774/ http://eprints.sunway.edu.my/774/ http://eprints.sunway.edu.my/774/ http://eprints.sunway.edu.my/774/1/Tieknink%204%20Nitrophenyl%20Acta%20Cryst.%202018%20E74%20371.pdf |