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Crystal structure and Hirshfeld analysis of di-tert-butyl 2,2'-[(ethyl-aza-nedi-yl)bis-(methyl-ene)]bis-(1H-pyrrole-1-carboxyl-ate).

ABSTRACT: The title compound, C22H33N3O4, crystallizes in the triclinic space group P with two mol-ecules 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?? inter-actions and ?-? stacking inter-actions, 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.

SUBMITTER: Kvyatkovskaya EA 

PROVIDER: S-EPMC7784644 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld analysis of di-<i>tert</i>-butyl 2,2'-[(ethyl-aza-nedi-yl)bis-(methyl-ene)]bis-(1<i>H</i>-pyrrole-1-carboxyl-ate).

Kvyatkovskaya Elizaveta A EA   Atioğlu Zeliha Z   Akkurt Mehmet M   Epifanova Polina P PP   Valchuk Karina S KS   Khrustalev Victor N VN   Bhattarai Ajaya A  

Acta crystallographica. Section E, Crystallographic communications 20201113 Pt 12

The title compound, C<sub>22</sub>H<sub>33</sub>N<sub>3</sub>O<sub>4</sub>, crystallizes in the triclinic space group <i>P</i> with two mol-ecules 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 inter-actions and π-π stacking inter-actions, forming a three-dimensional network. The Hirshfeld surface analysis and two-dimensional fingerprint plots revea  ...[more]

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