Benzylammonium heptanoate–heptanoic acid (1/1)
The title salt, C7H10N+·C7H13O2−·C7H14O2, is an unusual 2:1 stoichiometric combination of two carboxylic acid molecules and one amine. Although there are crystal structures of a number of 1:1 complexes reported in the literature, 2:1 acid amine complexes are rather uncomm...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2013-03-01
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| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536813003012 |
| _version_ | 1818949027225403392 |
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| author | Stuart M. Clarke Mary H. Wood |
| author_facet | Stuart M. Clarke Mary H. Wood |
| author_sort | Stuart M. Clarke |
| collection | DOAJ |
| description | The title salt, C7H10N+·C7H13O2−·C7H14O2, is an unusual 2:1 stoichiometric combination of two carboxylic acid molecules and one amine. Although there are crystal structures of a number of 1:1 complexes reported in the literature, 2:1 acid amine complexes are rather uncommon. In this case, a proton is transferred between one acid molecule and the amine to give an acid anion and an ammonium cation whilst the other carboxylic acid remains protonated. The species interact strongly via electrostatic forces and hydrogen bonds. In addition we note that the N atom of the ammonium group makes four close contacts to surrounding O atoms. Three of these are hydrogen bonds with neighbouring acid anions while the fourth does not involve a hydrogen atom but is directed towards the carbonyl O atom of the protonated acid. Each of the acid anion O atoms accepts two hydrogen bonds from adjacent N atoms. There is also evidence of short C—H...O contacts. There is disorder (occupancy ratio 0.51:0.49) in the alkyl chain of one of the carboxylic acid molecules. |
| first_indexed | 2024-12-20T08:56:10Z |
| format | Article |
| id | doaj.art-e23fc108e3d5403594e2917195f9d546 |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-20T08:56:10Z |
| publishDate | 2013-03-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-e23fc108e3d5403594e2917195f9d5462022-12-21T19:46:00ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682013-03-01693o346o34710.1107/S1600536813003012Benzylammonium heptanoate–heptanoic acid (1/1)Stuart M. ClarkeMary H. WoodThe title salt, C7H10N+·C7H13O2−·C7H14O2, is an unusual 2:1 stoichiometric combination of two carboxylic acid molecules and one amine. Although there are crystal structures of a number of 1:1 complexes reported in the literature, 2:1 acid amine complexes are rather uncommon. In this case, a proton is transferred between one acid molecule and the amine to give an acid anion and an ammonium cation whilst the other carboxylic acid remains protonated. The species interact strongly via electrostatic forces and hydrogen bonds. In addition we note that the N atom of the ammonium group makes four close contacts to surrounding O atoms. Three of these are hydrogen bonds with neighbouring acid anions while the fourth does not involve a hydrogen atom but is directed towards the carbonyl O atom of the protonated acid. Each of the acid anion O atoms accepts two hydrogen bonds from adjacent N atoms. There is also evidence of short C—H...O contacts. There is disorder (occupancy ratio 0.51:0.49) in the alkyl chain of one of the carboxylic acid molecules.http://scripts.iucr.org/cgi-bin/paper?S1600536813003012 |
| spellingShingle | Stuart M. Clarke Mary H. Wood Benzylammonium heptanoate–heptanoic acid (1/1) Acta Crystallographica Section E |
| title | Benzylammonium heptanoate–heptanoic acid (1/1) |
| title_full | Benzylammonium heptanoate–heptanoic acid (1/1) |
| title_fullStr | Benzylammonium heptanoate–heptanoic acid (1/1) |
| title_full_unstemmed | Benzylammonium heptanoate–heptanoic acid (1/1) |
| title_short | Benzylammonium heptanoate–heptanoic acid (1/1) |
| title_sort | benzylammonium heptanoate 8211 heptanoic acid 1 1 |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600536813003012 |
| work_keys_str_mv | AT stuartmclarke benzylammoniumheptanoate8211heptanoicacid11 AT maryhwood benzylammoniumheptanoate8211heptanoicacid11 |