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4-Acetylbenzoic acid: hydrogen bonding and packing in a simple aromatic ɛ-keto acid

✍ Scribed by Lalancette, Roger A. ;Malak, Muhammad H. ;Thompson, Hugh W.

Publisher
International Union of Crystallography
Year
2007
Tongue
English
Weight
802 KB
Volume
63
Category
Article
ISSN
1600-5368

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✦ Synopsis

The title compound, C 9 H 8 O 3 , adopts a conformation in which both substituents lie nearly coplanar with the ring. Asymmetric units aggregate by centrosymmetric carboxyl pairing. Close offset stacking of rings in parallel planes creates intermolecular CÁ Á ÁCcontacts of 3.322 (3) and 3.352 (3) A ˚, with an accompanying CÁ Á ÁOcontact of 3.147 (3) A ˚and similarly close interactions between O atoms and aromatic systems. One close intermolecular C-HÁ Á ÁO contact is also present.

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In the title crystal structure, C~9~H~14~O~3~·H~2~O, the water molecule accepts a hydrogen bond from the carboxyl group [O...O = 2.6004 (13) Å and O—H...O = 163°], while donating hydrogen bonds to the ketone [O...O = 2.8193 (14) Å and O—H...O = 178 (2)°] and the acid carbonyl groups [O...O = 2.8010 

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