Aspirin

(Last updated December 2025)

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Figure . The molecular diagram of Aspirin.

CSP studies

REFCODE	ACSALA
Formula	C9 H8 O4
Common Name	Aspirin
IUPAC Systematic Name	2-Acetoxybenzoic acid
Other Names	Acetyl salicylic acid
CSD Refcodes	ACSALA21, ACSALA20, ACSALA23

Search Identifier	A
Scientist	Carole Ouvrard
Date	2004
Publication	Ouvrard, C., Price, S. L., Special Issue of Crystal Growth and Design, 4(6), 1119-1127 (2004) DOI: Open paper (10.1021/cg049922u)
Energy model	1
Study_ID	0
Programs	MOLPAK, DMAREL (3.0)
Location on S Drive	\\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\Aspirin
Potential Description	DMA + FIT
Intramolecular Description	MP2/6-31G(d,p)

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Figure . Crystal energy landscape of Aspirin from previous work.

Table . Crystallographic information for CSD entries for aspirin. Different polymorphs are coloured differently.

REFCODE	space group	Z’	a / Å	b / Å	c / Å	α / °	β / °	γ / °	density / g cm^-3	Form
ACSALA	P21/c	1.0	11.446	6.596	11.388	90.0	95.55	90.0	1.3983	I
ACSALA01	P21/c	1.0	11.43	6.591	11.395	90.0	95.68	90.0	1.4008	I
ACSALA02	P21/c	1.0	11.233	6.54400	11.231	90.0	95.89	90.0	1.4571	I
ACSALA03	P21/c	1.0	11.273	6.55500	11.271	90.0	95.820000	90.0	1.4442	I
ACSALA04	P21/c	1.0	11.305	6.56300	11.305	90.0	95.880000	90.0	1.4341	I
ACSALA05	P21/c	1.0	11.186	6.54	11.217	90.0	96.070000	90.0	1.4664	I
ACSALA06	P21/c	1.0	11.34	6.57400	11.318	90.0	95.87	90.0	1.4257	I
ACSALA07	P21/c	1.0	11.416	6.598	11.483	90.0	95.600000	90.0	1.3901	I
ACSALA08	P21/c	1.0	11.204	6.54400	11.223	90.0	95.95	90.0	1.4621	I
ACSALA09	P21/c	1.0	11.233	6.54400	11.231	90.0	95.89	90.0	1.4571	I
ACSALA10	P21/c	1.0	11.233	6.54400	11.231	90.0	95.89	90.0	1.4571	I
ACSALA11	P21/c	1.0	11.233	6.54400	11.231	90.0	95.89	90.0	1.4571	I
ACSALA12	P21/c	1.0	11.233	6.54400	11.231	90.0	95.89	90.0	1.4571	I
ACSALA13	P21/c	1.0	12.095	6.49100	11.323	90.0	111.509	90.0	1.4468	II
ACSALA14	P21/c	1.0	11.2776	6.5517	11.2741	90.0	95.837	90.0	1.4439	I
ACSALA15	P21/c	1.0	12.1515	6.5064	11.3677	90.0	111.574	90.0	1.4317	II
ACSALA17	P21/c	1.0	12.2696	6.5575	11.496	90.0	68.163	90.0	1.3937	II
ACSALA19	P21/c	1.0	12.1016	6.4721	11.3344	90.0	111.593	90.0	1.4496	II
ACSALA20	P21/c	1.0	12.3578	6.5315	11.4964	90.0	112.436	90.0	1.3951	II
ACSALA21	P21/c	1.0	11.268	6.5498	11.2646	90.0	95.933	90.0	1.4471	I
ACSALA23	P21/c	2.0	16.7413	4.79496	23.8021	90.0	111.08160	90.0	1.3424	None
ACSALA24	P21/c	2.0	16.6569	4.44469	23.7812	90.0	111.06022	90.0	1.4566	None
ACSALA25	P21/c	1.0	11.4511	6.6028	11.4182	90.0	95.69	90.0	1.3929	I

Table . Experimental information for CSD entries for Aspirin.

REFCODE	space group	R factor	T / K	Year	Comments
ACSALA	P21/c	10.8	None	1964	10.1039/JR9640006036
ACSALA01	P21/c	4.600	None	1985	10.1248/cpb.33.2641
ACSALA02	P21/c	7.97	at 100 K	2002	10.1039/b203775k
ACSALA03	P21/c	8.77	at 140 K	2002	10.1039/b203775k
ACSALA04	P21/c	8.84	at 180 K	2002	10.1039/b203775k
ACSALA05	P21/c	8.76	at 20 K	2002	10.1039/b203775k
ACSALA06	P21/c	9.03	at 220 K	2002	10.1039/b203775k
ACSALA07	P21/c	8.73	at 300 K	2002	10.1039/b203775k
ACSALA08	P21/c	8.2	at 60 K	2002	10.1039/b203775k
ACSALA09	P21/c	9.58	at 100 K	2003	10.1039/b203379h
ACSALA10	P21/c	13.02	at 100 K	2003	10.1039/b203379h
ACSALA11	P21/c	9.540	at 200 K	2003	10.1039/b203379h
ACSALA12	P21/c	11.27	at 300 K	2003	10.1039/b203379h
ACSALA13	P21/c	16.22	at 100 K	2005	10.1021/ja056455b
ACSALA14	P21/c	3.300	at 123 K	2007	10.1002/anie.200602378
ACSALA15	P21/c	4.060	180 K	2007	10.1002/anie.200603373
ACSALA17	P21/c	4.29	at 293 K	2010	10.1107/S0108768110037055
ACSALA19	P21/c	4.73	at 123 K	2011	10.1039/c1sc00430a
ACSALA20	P21/c	3.62	at 120 K	2011	10.1039/c1sc00430a
ACSALA21	P21/c	3.31	at 90 K	2012	10.1021/cg300269n
ACSALA23	P21/c	2.61	240 K	2017	10.1021/acs.cgd.7b00673
ACSALA24	P21/c	None	240-260 K	2017	10.1021/acs.cgd.7b00673
ACSALA25	P21/c	4.34	198 K	2018	None

Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.