2-Ethyl-1H-imidazole-4-carboxylate monohydrate
In the title compound, C7H8N2O4·H2O, the imidazole N atom is protonated and one of the carboxylate groups is deprontonated, forming a zwitterion. The two carboxyl groups are are approximately coplanar with the imidazole ring [O—C—C—C torsion ang...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2011-04-01
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| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536811010774 |
| _version_ | 1819349402678984704 |
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| author | Shi-Jie Li Juan-Hua Liu Wen-Dong Song Xiao-Fei Li Dong-Liang Miao |
| author_facet | Shi-Jie Li Juan-Hua Liu Wen-Dong Song Xiao-Fei Li Dong-Liang Miao |
| author_sort | Shi-Jie Li |
| collection | DOAJ |
| description | In the title compound, C7H8N2O4·H2O, the imidazole N atom is protonated and one of the carboxylate groups is deprontonated, forming a zwitterion. The two carboxyl groups are are approximately coplanar with the imidazole ring [O—C—C—C torsion angles = −176.8 (2) and 2.9 (4)° for one group and −4.6 (3) and 176.4 (2)° for the other] and have an intramolecular O—H...O hydrogen bond between them. The water molecule is linked to the organic molecules via an N—H...O hydrogen bonds. Intermolecular O—H...O and N—H...O hydrogen bonds are found in the crystal structure. |
| first_indexed | 2024-12-24T18:59:57Z |
| format | Article |
| id | doaj.art-a78ee5b84bfc414b9d0d269c2fdd9b86 |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-24T18:59:57Z |
| publishDate | 2011-04-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-a78ee5b84bfc414b9d0d269c2fdd9b862022-12-21T16:43:14ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682011-04-01674o996o99710.1107/S16005368110107742-Ethyl-1H-imidazole-4-carboxylate monohydrateShi-Jie LiJuan-Hua LiuWen-Dong SongXiao-Fei LiDong-Liang MiaoIn the title compound, C7H8N2O4·H2O, the imidazole N atom is protonated and one of the carboxylate groups is deprontonated, forming a zwitterion. The two carboxyl groups are are approximately coplanar with the imidazole ring [O—C—C—C torsion angles = −176.8 (2) and 2.9 (4)° for one group and −4.6 (3) and 176.4 (2)° for the other] and have an intramolecular O—H...O hydrogen bond between them. The water molecule is linked to the organic molecules via an N—H...O hydrogen bonds. Intermolecular O—H...O and N—H...O hydrogen bonds are found in the crystal structure.http://scripts.iucr.org/cgi-bin/paper?S1600536811010774 |
| spellingShingle | Shi-Jie Li Juan-Hua Liu Wen-Dong Song Xiao-Fei Li Dong-Liang Miao 2-Ethyl-1H-imidazole-4-carboxylate monohydrate Acta Crystallographica Section E |
| title | 2-Ethyl-1H-imidazole-4-carboxylate monohydrate |
| title_full | 2-Ethyl-1H-imidazole-4-carboxylate monohydrate |
| title_fullStr | 2-Ethyl-1H-imidazole-4-carboxylate monohydrate |
| title_full_unstemmed | 2-Ethyl-1H-imidazole-4-carboxylate monohydrate |
| title_short | 2-Ethyl-1H-imidazole-4-carboxylate monohydrate |
| title_sort | 2 ethyl 1h imidazole 4 carboxylate monohydrate |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600536811010774 |
| work_keys_str_mv | AT shijieli 2ethyl1himidazole4carboxylatemonohydrate AT juanhualiu 2ethyl1himidazole4carboxylatemonohydrate AT wendongsong 2ethyl1himidazole4carboxylatemonohydrate AT xiaofeili 2ethyl1himidazole4carboxylatemonohydrate AT dongliangmiao 2ethyl1himidazole4carboxylatemonohydrate |