Cargando…

Crystal structure of diethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate

In the racemic title compound, C(17)H(15)ClN(2)O(4), which has been synthesized and the crystal structure of the solvent-free mol­ecule determined, the angle between the planes of the benzene and cyclo­propane rings is 54.29 (10)°. The mol­ecular conformation is stabilized by two weak intra­molecula...

Descripción completa

Detalles Bibliográficos
Autores principales: May, Nóra Veronika, Gál, Gyula Tamás, Rapi, Zsolt, Bakó, Péter
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4770972/
https://www.ncbi.nlm.nih.gov/pubmed/26958400
http://dx.doi.org/10.1107/S2056989016001444
_version_ 1782418350301773824
author May, Nóra Veronika
Gál, Gyula Tamás
Rapi, Zsolt
Bakó, Péter
author_facet May, Nóra Veronika
Gál, Gyula Tamás
Rapi, Zsolt
Bakó, Péter
author_sort May, Nóra Veronika
collection PubMed
description In the racemic title compound, C(17)H(15)ClN(2)O(4), which has been synthesized and the crystal structure of the solvent-free mol­ecule determined, the angle between the planes of the benzene and cyclo­propane rings is 54.29 (10)°. The mol­ecular conformation is stabilized by two weak intra­molecular C—H⋯O(carbox­yl) inter­actions. In the crystal, C—H⋯O hydrogen bonds form centrosymmetric cyclic R (2) (2)(10) dimers which are linked into chain substructures extending along c. Further C—H⋯N(nitrile) hydrogen bonding, including a centrosymmetric cyclic R (2) (2)(14) association, link the chain substructures, forming a two-dimensional layered structure extending across the approximate ab plane. No significant π–π or halogen–halogen inter­molecular inter­actions are present in the crystal.
format Online
Article
Text
id pubmed-4770972
institution National Center for Biotechnology Information
language English
publishDate 2016
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-47709722016-03-08 Crystal structure of diethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate May, Nóra Veronika Gál, Gyula Tamás Rapi, Zsolt Bakó, Péter Acta Crystallogr E Crystallogr Commun Research Communications In the racemic title compound, C(17)H(15)ClN(2)O(4), which has been synthesized and the crystal structure of the solvent-free mol­ecule determined, the angle between the planes of the benzene and cyclo­propane rings is 54.29 (10)°. The mol­ecular conformation is stabilized by two weak intra­molecular C—H⋯O(carbox­yl) inter­actions. In the crystal, C—H⋯O hydrogen bonds form centrosymmetric cyclic R (2) (2)(10) dimers which are linked into chain substructures extending along c. Further C—H⋯N(nitrile) hydrogen bonding, including a centrosymmetric cyclic R (2) (2)(14) association, link the chain substructures, forming a two-dimensional layered structure extending across the approximate ab plane. No significant π–π or halogen–halogen inter­molecular inter­actions are present in the crystal. International Union of Crystallography 2016-01-27 /pmc/articles/PMC4770972/ /pubmed/26958400 http://dx.doi.org/10.1107/S2056989016001444 Text en © May et al. 2016 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 Research Communications
May, Nóra Veronika
Gál, Gyula Tamás
Rapi, Zsolt
Bakó, Péter
Crystal structure of diethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate
title Crystal structure of diethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate
title_full Crystal structure of diethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate
title_fullStr Crystal structure of diethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate
title_full_unstemmed Crystal structure of diethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate
title_short Crystal structure of diethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate
title_sort crystal structure of diethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4770972/
https://www.ncbi.nlm.nih.gov/pubmed/26958400
http://dx.doi.org/10.1107/S2056989016001444
work_keys_str_mv AT maynoraveronika crystalstructureofdiethyl33chlorophenyl22dicyanocyclopropane11dicarboxylate
AT galgyulatamas crystalstructureofdiethyl33chlorophenyl22dicyanocyclopropane11dicarboxylate
AT rapizsolt crystalstructureofdiethyl33chlorophenyl22dicyanocyclopropane11dicarboxylate
AT bakopeter crystalstructureofdiethyl33chlorophenyl22dicyanocyclopropane11dicarboxylate