(1R,2S,5R)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis
In the title compound, C28H34N2O5, the adjacent ester and nitrobenzene substituents are connected via an intramolecular methylene-C—H. ...(nitrobenzene) interaction and the molecule approximates to a U-shape. The dihydropyrrole ring (r.m.s. deviation = 0.003 A ˚ ) is almost co-planar with the carb...
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| Online Access: | http://eprints.sunway.edu.my/773/1/Tiekink%201R%2C2S%2C5R%20Acta%20Cryst.%202018%20E74%20414.pdf http://eprints.sunway.edu.my/773/ http://doi.org/10.1107/S2056989018003092 |
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my.sunway.eprints.7732020-10-07T09:14:33Z http://eprints.sunway.edu.my/773/ (1R,2S,5R)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis Zukerman-Schpector, Julio Soto-Monsalve, Monica De Almeida Santos, Regina H. Machado, Angelo H. L. Correia, Carlos Roque D. Jotani, Mukesh M. Tiekink, Edward R. T. * QD Chemistry In the title compound, C28H34N2O5, the adjacent ester and nitrobenzene substituents are connected via an intramolecular methylene-C—H. ...(nitrobenzene) interaction and the molecule approximates to a U-shape. The dihydropyrrole ring (r.m.s. deviation = 0.003 A ˚ ) is almost co-planar with the carboxylate residue [Cm—N—C1—Oc (m = methine, c = carboxyl) torsion angle = 1.8 (4).] but is orthogonal to the 4-methoxybenzene ring [dihedral angle = 84.34 (17).]. In the crystal, methylene-C—H. ...O(carbonyl) interactions lead to linear supramolecular chains along the b-axis direction, which pack without directional interactions between them. The analysis of the calculated Hirshfeld surface points to the importance of weak interatomic H. . .H, O. . .H/H. . .O and C. . .H/H. . .C contacts in the crystal. 2018 Article PeerReviewed text en http://eprints.sunway.edu.my/773/1/Tiekink%201R%2C2S%2C5R%20Acta%20Cryst.%202018%20E74%20414.pdf Zukerman-Schpector, Julio and Soto-Monsalve, Monica and De Almeida Santos, Regina H. and Machado, Angelo H. L. and Correia, Carlos Roque D. and Jotani, Mukesh M. and Tiekink, Edward R. T. * (2018) (1R,2S,5R)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis. Acta Crystallographica Section E Crystallographic Communications, 74 (3). pp. 414-418. ISSN 2056-9890 http://doi.org/10.1107/S2056989018003092 doi:10.1107/S2056989018003092 |
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QD Chemistry Zukerman-Schpector, Julio Soto-Monsalve, Monica De Almeida Santos, Regina H. Machado, Angelo H. L. Correia, Carlos Roque D. Jotani, Mukesh M. Tiekink, Edward R. T. * (1R,2S,5R)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
| description |
In the title compound, C28H34N2O5, the adjacent ester and nitrobenzene substituents are connected via an intramolecular methylene-C—H. ...(nitrobenzene)
interaction and the molecule approximates to a U-shape. The
dihydropyrrole ring (r.m.s. deviation = 0.003 A ˚ ) is almost co-planar with the carboxylate residue [Cm—N—C1—Oc (m = methine, c = carboxyl) torsion angle = 1.8 (4).] but is orthogonal to the 4-methoxybenzene ring [dihedral angle = 84.34 (17).]. In the crystal, methylene-C—H. ...O(carbonyl) interactions lead to linear supramolecular chains along the b-axis direction, which pack without directional interactions between them. The analysis of the calculated Hirshfeld surface points to the importance of weak interatomic H. . .H, O. . .H/H. . .O and C. . .H/H. . .C contacts in the crystal. |
| format |
Article |
| author |
Zukerman-Schpector, Julio Soto-Monsalve, Monica De Almeida Santos, Regina H. Machado, Angelo H. 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. Machado, Angelo H. L. Correia, Carlos Roque D. Jotani, Mukesh M. Tiekink, Edward R. T. * |
| author_sort |
Zukerman-Schpector, Julio |
| title |
(1R,2S,5R)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
| title_short |
(1R,2S,5R)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
| title_full |
(1R,2S,5R)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
| title_fullStr |
(1R,2S,5R)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
| title_full_unstemmed |
(1R,2S,5R)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis |
| title_sort |
(1r,2s,5r)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1h-pyrrole-1-carboxylate: crystal structure and hirshfeld analysis |
| publishDate |
2018 |
| url |
http://eprints.sunway.edu.my/773/1/Tiekink%201R%2C2S%2C5R%20Acta%20Cryst.%202018%20E74%20414.pdf http://eprints.sunway.edu.my/773/ http://doi.org/10.1107/S2056989018003092 |
| _version_ |
1680323394235531264 |
| score |
13.211869 |