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2-(3-Carboxymethyl-4-nitrophenyl) propionic acid

The molecules of 2-(3-Carboxymethyl-4-nitrophenyl)propionic acid were linked by two pairs of hydrogen bonds into a linear chain structure. The nitro group distorts the bond dimensions of the aromatic ring. The energy of the geometry-optimized structure was calculated to be 146.6 kcal mol- more stabl...

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Main Authors: Huo, L.H., Ng, S.W., Zain, Sharifuddin Md, Zhao, H., Gao, S.
Format: Article
Published: International Union of Crystallography 2004
Subjects:
QD Chemistry
Online Access:http://eprints.um.edu.my/5847/
http://www.scopus.com/inward/record.url?eid=2-s2.0-18444403481&partnerID=40&md5=4e583c4e34ec93a72cf5d572495a5c5a
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spelling my.um.eprints.58472019-01-31T06:30:12Z http://eprints.um.edu.my/5847/ 2-(3-Carboxymethyl-4-nitrophenyl) propionic acid Huo, L.H. Ng, S.W. Zain, Sharifuddin Md Zhao, H. Gao, S. QD Chemistry The molecules of 2-(3-Carboxymethyl-4-nitrophenyl)propionic acid were linked by two pairs of hydrogen bonds into a linear chain structure. The nitro group distorts the bond dimensions of the aromatic ring. The energy of the geometry-optimized structure was calculated to be 146.6 kcal mol- more stable than the X-ray structure. The theoretical structure showed no significant distortion of the aromatic ring. It was found that the atom C4 is more positive than the adjacent methylene C atom, whereas atom C6 is more negative than the adjacent methine C atom. Atom C4 and C6 are both more positive than their adjacent neighbors in the crystal structure. International Union of Crystallography 2004 Article PeerReviewed Huo, L.H. and Ng, S.W. and Zain, Sharifuddin Md and Zhao, H. and Gao, S. (2004) 2-(3-Carboxymethyl-4-nitrophenyl) propionic acid. Acta Crystallographica Section E: Structure Reports Online, 60 (8). o1394-o1396. ISSN 1600-5368 http://www.scopus.com/inward/record.url?eid=2-s2.0-18444403481&partnerID=40&md5=4e583c4e34ec93a72cf5d572495a5c5a 10.1107/S1600536804017817
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic QD Chemistry
spellingShingle QD Chemistry
Huo, L.H.
Ng, S.W.
Zain, Sharifuddin Md
Zhao, H.
Gao, S.
2-(3-Carboxymethyl-4-nitrophenyl) propionic acid
description The molecules of 2-(3-Carboxymethyl-4-nitrophenyl)propionic acid were linked by two pairs of hydrogen bonds into a linear chain structure. The nitro group distorts the bond dimensions of the aromatic ring. The energy of the geometry-optimized structure was calculated to be 146.6 kcal mol- more stable than the X-ray structure. The theoretical structure showed no significant distortion of the aromatic ring. It was found that the atom C4 is more positive than the adjacent methylene C atom, whereas atom C6 is more negative than the adjacent methine C atom. Atom C4 and C6 are both more positive than their adjacent neighbors in the crystal structure.
format Article
author Huo, L.H.
Ng, S.W.
Zain, Sharifuddin Md
Zhao, H.
Gao, S.
author_facet Huo, L.H.
Ng, S.W.
Zain, Sharifuddin Md
Zhao, H.
Gao, S.
author_sort Huo, L.H.
title 2-(3-Carboxymethyl-4-nitrophenyl) propionic acid
title_short 2-(3-Carboxymethyl-4-nitrophenyl) propionic acid
title_full 2-(3-Carboxymethyl-4-nitrophenyl) propionic acid
title_fullStr 2-(3-Carboxymethyl-4-nitrophenyl) propionic acid
title_full_unstemmed 2-(3-Carboxymethyl-4-nitrophenyl) propionic acid
title_sort 2-(3-carboxymethyl-4-nitrophenyl) propionic acid
publisher International Union of Crystallography
publishDate 2004
url http://eprints.um.edu.my/5847/
http://www.scopus.com/inward/record.url?eid=2-s2.0-18444403481&partnerID=40&md5=4e583c4e34ec93a72cf5d572495a5c5a
_version_ 1643687688567521280
score 13.211869

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