Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Liu, Hong-Xia, Wang, Zhi-Guo
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
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
_version_ 1782190517605367808
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
work_keys_str_mv AT liuhongxia diethyl613dioxo571213b13c14hexahydro6h13h5a6a12a13atetraazabenz56azuleno218ijabenzfazulene13b13cdicarboxylate12dichloroethanesolvate
AT wangzhiguo diethyl613dioxo571213b13c14hexahydro6h13h5a6a12a13atetraazabenz56azuleno218ijabenzfazulene13b13cdicarboxylate12dichloroethanesolvate