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Further crystal structures for the substituted aspirin family of molecules: the first aspirin carboxylate catemer and a detailed assessment of the subtle influences of weak intermolecular interactions

Further crystal structures for the substituted aspirin family of molecules: the first aspirin carboxylate catemer and a detailed assessment of the subtle influences of weak intermolecular interactions
Further crystal structures for the substituted aspirin family of molecules: the first aspirin carboxylate catemer and a detailed assessment of the subtle influences of weak intermolecular interactions
Structural data on further examples of substituted acetylsalicylic acid (aspirin) derivatives have revealed additional recurring sub-structure relationships, and have enabled a detailed comparative assessment of the significant involvement of weak intermolecular interactions and shape-related packing features in the crystal structure assembly. Amongst the new structures reported, that of the 6-fluoroacetylysalicylic acid provides the first example of a carboxylate catemer structure in this series of compounds. The catemers are linked together by a number of C-H center dot center dot center dot O interactions and a C-H center dot center dot center dot F interaction. The former set includes the centrosymmetric acetyl dimer, first recognized in the structure of aspirin polymorph I.
1466-8033
3390-3401
Hursthouse, Michael B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Montis, Riccardo
11e15e46-6671-4ed0-9457-db82828bcdc7
Tizzard, Graham J.
8474c0fa-40df-43a6-a662-7f3c4722dbf2
Hursthouse, Michael B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Montis, Riccardo
11e15e46-6671-4ed0-9457-db82828bcdc7
Tizzard, Graham J.
8474c0fa-40df-43a6-a662-7f3c4722dbf2

Hursthouse, Michael B., Montis, Riccardo and Tizzard, Graham J. (2011) Further crystal structures for the substituted aspirin family of molecules: the first aspirin carboxylate catemer and a detailed assessment of the subtle influences of weak intermolecular interactions. CrystEngComm, 13 (10), 3390-3401. (doi:10.1039/c0ce00838a).

Record type: Article

Abstract

Structural data on further examples of substituted acetylsalicylic acid (aspirin) derivatives have revealed additional recurring sub-structure relationships, and have enabled a detailed comparative assessment of the significant involvement of weak intermolecular interactions and shape-related packing features in the crystal structure assembly. Amongst the new structures reported, that of the 6-fluoroacetylysalicylic acid provides the first example of a carboxylate catemer structure in this series of compounds. The catemers are linked together by a number of C-H center dot center dot center dot O interactions and a C-H center dot center dot center dot F interaction. The former set includes the centrosymmetric acetyl dimer, first recognized in the structure of aspirin polymorph I.

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More information

Published date: May 2011
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Chemistry, Faculty of Natural and Environmental Sciences

Identifiers

Local EPrints ID: 347435
URI: http://eprints.soton.ac.uk/id/eprint/347435
ISSN: 1466-8033
PURE UUID: 9f5f246d-94c8-4b32-94b9-13b1ab710ae6
ORCID for Graham J. Tizzard: ORCID iD orcid.org/0000-0002-1577-5779

Catalogue record

Date deposited: 29 Jan 2013 12:09
Last modified: 17 Dec 2019 01:51

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