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Diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexahydro-6H,13H-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-13b,13c-dicarboxylate 1,2-dichloroethane solvate
In the title inclusion compound, C(26)H(26)N(4)O(6)·C(2)H(4)Cl(2), the solvent molecule occupies a cavity inside the clip-type molecule which is based on the glycoluril skeleton with two ethyl acetate substituents on the convex face of the glycoluril system. The dihedral angle between the aromatic...
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2009
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2970980/ https://www.ncbi.nlm.nih.gov/pubmed/21578341 http://dx.doi.org/10.1107/S1600536809041373 |
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author | Liu, Hong-Xia Wang, Zhi-Guo |
author_facet | Liu, Hong-Xia Wang, Zhi-Guo |
author_sort | Liu, Hong-Xia |
collection | PubMed |
description | In the title inclusion compound, C(26)H(26)N(4)O(6)·C(2)H(4)Cl(2), the solvent molecule occupies a cavity inside the clip-type molecule which is based on the glycoluril skeleton with two ethyl acetate substituents on the convex face of the glycoluril system. The dihedral angle between the aromatic rings of the host is 43.59 (4)° and the centroid–centroid distance is 6.741 (5) Å. The 1,2-dichloroetane molecule adopts a gauche conformation enabling it to participate in C—H⋯π interactions with the host. The packing motif in the title compound differs from that observed in the crystal structures of the host and in the benzene solvate. The host molecules are linked into tapes by π–π stacking interactions (centroid–centroid distance = 3.733 Å) and are further assembled into layers via C—H⋯O interactions. One of the ethyl groups is disorded over two positions with site-occupancy factors of 0.702 (14) and 0.298 (14). |
format | Text |
id | pubmed-2970980 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29709802010-12-30 Diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexahydro-6H,13H-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-13b,13c-dicarboxylate 1,2-dichloroethane solvate Liu, Hong-Xia Wang, Zhi-Guo Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title inclusion compound, C(26)H(26)N(4)O(6)·C(2)H(4)Cl(2), the solvent molecule occupies a cavity inside the clip-type molecule which is based on the glycoluril skeleton with two ethyl acetate substituents on the convex face of the glycoluril system. The dihedral angle between the aromatic rings of the host is 43.59 (4)° and the centroid–centroid distance is 6.741 (5) Å. The 1,2-dichloroetane molecule adopts a gauche conformation enabling it to participate in C—H⋯π interactions with the host. The packing motif in the title compound differs from that observed in the crystal structures of the host and in the benzene solvate. The host molecules are linked into tapes by π–π stacking interactions (centroid–centroid distance = 3.733 Å) and are further assembled into layers via C—H⋯O interactions. One of the ethyl groups is disorded over two positions with site-occupancy factors of 0.702 (14) and 0.298 (14). International Union of Crystallography 2009-10-17 /pmc/articles/PMC2970980/ /pubmed/21578341 http://dx.doi.org/10.1107/S1600536809041373 Text en © Liu and Wang 2009 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Organic Papers Liu, Hong-Xia Wang, Zhi-Guo Diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexahydro-6H,13H-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-13b,13c-dicarboxylate 1,2-dichloroethane solvate |
title | Diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexahydro-6H,13H-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-13b,13c-dicarboxylate 1,2-dichloroethane solvate |
title_full | Diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexahydro-6H,13H-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-13b,13c-dicarboxylate 1,2-dichloroethane solvate |
title_fullStr | Diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexahydro-6H,13H-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-13b,13c-dicarboxylate 1,2-dichloroethane solvate |
title_full_unstemmed | Diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexahydro-6H,13H-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-13b,13c-dicarboxylate 1,2-dichloroethane solvate |
title_short | Diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexahydro-6H,13H-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-13b,13c-dicarboxylate 1,2-dichloroethane solvate |
title_sort | diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexahydro-6h,13h-5a,6a,12a,13a-tetraazabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-13b,13c-dicarboxylate 1,2-dichloroethane solvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2970980/ https://www.ncbi.nlm.nih.gov/pubmed/21578341 http://dx.doi.org/10.1107/S1600536809041373 |
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