Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2′-[(ethyl­aza­nedi­yl)bis­(methyl­ene)]bis­(1H-pyrrole-1-carboxyl­ate)

The title compound, C(22)H(33)N(3)O(4), crystallizes in the triclinic space group P [Image: see text] with two mol­ecules in a unit cell. The two pyrrole rings are essentially planar (r.m.s. deviation = 0.002 Å) and they form a dihedral angle of 81.24 (10)° with each other. The crystal packing is st...

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Autores principales: Kvyatkovskaya, Elizaveta A., Atioğlu, Zeliha, Akkurt, Mehmet, Epifanova, Polina P., Valchuk, Karina S., Khrustalev, Victor N., Bhattarai, Ajaya
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7784644/
https://www.ncbi.nlm.nih.gov/pubmed/33520262
http://dx.doi.org/10.1107/S2056989020014966
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author Kvyatkovskaya, Elizaveta A.
Atioğlu, Zeliha
Akkurt, Mehmet
Epifanova, Polina P.
Valchuk, Karina S.
Khrustalev, Victor N.
Bhattarai, Ajaya
author_facet Kvyatkovskaya, Elizaveta A.
Atioğlu, Zeliha
Akkurt, Mehmet
Epifanova, Polina P.
Valchuk, Karina S.
Khrustalev, Victor N.
Bhattarai, Ajaya
author_sort Kvyatkovskaya, Elizaveta A.
collection PubMed
description The title compound, C(22)H(33)N(3)O(4), crystallizes in the triclinic space group P [Image: see text] with two mol­ecules in a unit cell. The two pyrrole rings are essentially planar (r.m.s. deviation = 0.002 Å) and they form a dihedral angle of 81.24 (10)° with each other. The crystal packing is stabilized by C—H⋯π inter­actions and π–π stacking inter­actions, forming a three-dimensional network. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H⋯H (74.3%), C⋯H/H⋯C (11.5%) and O⋯H/H⋯O (9.1%) contacts.
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spelling pubmed-77846442021-01-29 Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2′-[(ethyl­aza­nedi­yl)bis­(methyl­ene)]bis­(1H-pyrrole-1-carboxyl­ate) Kvyatkovskaya, Elizaveta A. Atioğlu, Zeliha Akkurt, Mehmet Epifanova, Polina P. Valchuk, Karina S. Khrustalev, Victor N. Bhattarai, Ajaya Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(22)H(33)N(3)O(4), crystallizes in the triclinic space group P [Image: see text] with two mol­ecules in a unit cell. The two pyrrole rings are essentially planar (r.m.s. deviation = 0.002 Å) and they form a dihedral angle of 81.24 (10)° with each other. The crystal packing is stabilized by C—H⋯π inter­actions and π–π stacking inter­actions, forming a three-dimensional network. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H⋯H (74.3%), C⋯H/H⋯C (11.5%) and O⋯H/H⋯O (9.1%) contacts. International Union of Crystallography 2020-11-13 /pmc/articles/PMC7784644/ /pubmed/33520262 http://dx.doi.org/10.1107/S2056989020014966 Text en © Kvyatkovskaya et al. 2020 http://creativecommons.org/licenses/by/4.0/ 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/4.0/
spellingShingle Research Communications
Kvyatkovskaya, Elizaveta A.
Atioğlu, Zeliha
Akkurt, Mehmet
Epifanova, Polina P.
Valchuk, Karina S.
Khrustalev, Victor N.
Bhattarai, Ajaya
Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2′-[(ethyl­aza­nedi­yl)bis­(methyl­ene)]bis­(1H-pyrrole-1-carboxyl­ate)
title Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2′-[(ethyl­aza­nedi­yl)bis­(methyl­ene)]bis­(1H-pyrrole-1-carboxyl­ate)
title_full Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2′-[(ethyl­aza­nedi­yl)bis­(methyl­ene)]bis­(1H-pyrrole-1-carboxyl­ate)
title_fullStr Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2′-[(ethyl­aza­nedi­yl)bis­(methyl­ene)]bis­(1H-pyrrole-1-carboxyl­ate)
title_full_unstemmed Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2′-[(ethyl­aza­nedi­yl)bis­(methyl­ene)]bis­(1H-pyrrole-1-carboxyl­ate)
title_short Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2′-[(ethyl­aza­nedi­yl)bis­(methyl­ene)]bis­(1H-pyrrole-1-carboxyl­ate)
title_sort crystal structure and hirshfeld analysis of di-tert-butyl 2,2′-[(ethyl­aza­nedi­yl)bis­(methyl­ene)]bis­(1h-pyrrole-1-carboxyl­ate)
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7784644/
https://www.ncbi.nlm.nih.gov/pubmed/33520262
http://dx.doi.org/10.1107/S2056989020014966
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