Crystal structure of (1Z)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide

Crystal structure of (1Z)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide

The title molecule, C17H15ClN2O2, is L-shaped with the 4-chlorobenzylidene ring almost coplanar with the planar pyrazolidine ring (r.m.s. deviation = 0.020 Å), making a dihedral angle of 4.83 (17)°. The 4-methoxyphenyl ring is almost normal to the mean plane of the pyrazolidine ring and the 4-chloro...

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Main Authors: Peter Mangwala Kimpende, Thi Kieu Oanh Doan, Quoc Trung Vu, Luc Van Meervelt
Format: Article
Language:English
Published: International Union of Crystallography 2014-08-01
Series:Acta Crystallographica Section E
Subjects:
crystal structure
pyrazolidinium ylide
betaine structure
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536814014445
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spelling doaj-5c51c54c640e4e0aa677aee8c5945de02020-11-25T00:49:12ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682014-08-01708848610.1107/S1600536814014445su0007Crystal structure of (1Z)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-idePeter Mangwala Kimpende0Thi Kieu Oanh Doan1Quoc Trung Vu2Luc Van Meervelt3Chemistry Department, University of Kinshasa, Kinshasa XI BP 212, Democratic Republic of the CongoFaculty of Chemistry, Hanoi National University of Education, 136 – Xuan Thuy – Cau Giay, Hanoi, VietnamFaculty of Chemistry, Hanoi National University of Education, 136 – Xuan Thuy – Cau Giay, Hanoi, VietnamChemistry Department, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven (Heverlee), BelgiumThe title molecule, C17H15ClN2O2, is L-shaped with the 4-chlorobenzylidene ring almost coplanar with the planar pyrazolidine ring (r.m.s. deviation = 0.020 Å), making a dihedral angle of 4.83 (17)°. The 4-methoxyphenyl ring is almost normal to the mean plane of the pyrazolidine ring and the 4-chlorobenzylidene ring, with dihedral angles of 87.36 (17) and 89.23 (16)°, respectively. The pyrazolidine ring occurs in the betaine form with a Z configuration for the exocyclic C=N bond. In the crystal, C—H...O and C—H...π interactions generate ribbons of molecules along [1-10].http://scripts.iucr.org/cgi-bin/paper?S1600536814014445crystal structurepyrazolidinium ylidebetaine structure
collection DOAJ
language English
format Article
sources DOAJ
author Peter Mangwala Kimpende
Thi Kieu Oanh Doan
Quoc Trung Vu
Luc Van Meervelt
spellingShingle Peter Mangwala Kimpende
Thi Kieu Oanh Doan
Quoc Trung Vu
Luc Van Meervelt
Crystal structure of (1Z)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide
Acta Crystallographica Section E
crystal structure
pyrazolidinium ylide
betaine structure
author_facet Peter Mangwala Kimpende
Thi Kieu Oanh Doan
Quoc Trung Vu
Luc Van Meervelt
author_sort Peter Mangwala Kimpende
title Crystal structure of (1Z)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide
title_short Crystal structure of (1Z)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide
title_full Crystal structure of (1Z)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide
title_fullStr Crystal structure of (1Z)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide
title_full_unstemmed Crystal structure of (1Z)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide
title_sort crystal structure of (1z)-1-(4-chlorobenzylidene)-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-2-ide
publisher International Union of Crystallography
series Acta Crystallographica Section E
issn 1600-5368
publishDate 2014-08-01
description The title molecule, C17H15ClN2O2, is L-shaped with the 4-chlorobenzylidene ring almost coplanar with the planar pyrazolidine ring (r.m.s. deviation = 0.020 Å), making a dihedral angle of 4.83 (17)°. The 4-methoxyphenyl ring is almost normal to the mean plane of the pyrazolidine ring and the 4-chlorobenzylidene ring, with dihedral angles of 87.36 (17) and 89.23 (16)°, respectively. The pyrazolidine ring occurs in the betaine form with a Z configuration for the exocyclic C=N bond. In the crystal, C—H...O and C—H...π interactions generate ribbons of molecules along [1-10].
topic crystal structure
pyrazolidinium ylide
betaine structure
url http://scripts.iucr.org/cgi-bin/paper?S1600536814014445
work_keys_str_mv AT petermangwalakimpende crystalstructureof1z14chlorobenzylidene54methoxyphenyl3oxopyrazolidin1ium2ide
AT thikieuoanhdoan crystalstructureof1z14chlorobenzylidene54methoxyphenyl3oxopyrazolidin1ium2ide
AT quoctrungvu crystalstructureof1z14chlorobenzylidene54methoxyphenyl3oxopyrazolidin1ium2ide
AT lucvanmeervelt crystalstructureof1z14chlorobenzylidene54methoxyphenyl3oxopyrazolidin1ium2ide
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