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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| Format: | Article |
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International Union of Crystallography
2004
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| _version_ | 1796945356926222336 |
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| 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. |
| collection | UM |
| 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. |
| first_indexed | 2024-03-06T05:15:25Z |
| format | Article |
| id | um.eprints-5847 |
| institution | Universiti Malaya |
| last_indexed | 2024-03-06T05:15:25Z |
| publishDate | 2004 |
| publisher | International Union of Crystallography |
| record_format | dspace |
| spelling | 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, DOI https://doi.org/10.1107/S1600536804017817 <https://doi.org/10.1107/S1600536804017817>. http://www.scopus.com/inward/record.url?eid=2-s2.0-18444403481&partnerID=40&md5=4e583c4e34ec93a72cf5d572495a5c5a 10.1107/S1600536804017817 |
| spellingShingle | QD Chemistry Huo, L.H. Ng, S.W. Zain, Sharifuddin Md Zhao, H. Gao, S. 2-(3-Carboxymethyl-4-nitrophenyl) propionic acid |
| title | 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_short | 2-(3-Carboxymethyl-4-nitrophenyl) propionic acid |
| title_sort | 2 3 carboxymethyl 4 nitrophenyl propionic acid |
| topic | QD Chemistry |
| work_keys_str_mv | AT huolh 23carboxymethyl4nitrophenylpropionicacid AT ngsw 23carboxymethyl4nitrophenylpropionicacid AT zainsharifuddinmd 23carboxymethyl4nitrophenylpropionicacid AT zhaoh 23carboxymethyl4nitrophenylpropionicacid AT gaos 23carboxymethyl4nitrophenylpropionicacid |