Paracetamol

(Last updated April 2026)

Embedded image

Figure . The molecular diagram of Paracetamol.

CSP studies

REFCODE	HXACAN
Formula	C8 H9 N1 O2
Common Name	Paracetamol
IUPAC Systematic Name	N-(4-hydroxyphenyl)acetamide
Other Names	Acetaminophen
CSD Refcodes	HXACAN28, HXACAN31, HXACAN40, HXACAN39, HXACAN47

Search Identifier	A
Scientist	Tinoziva Sango
Date	2017
Publication	No publication planned.
Energy model	1
Study_ID	10
Programs	Flexible CrystalPredictor (2), CrystalOptimizer, DMACRYS (2.2.1.0)
Location on S Drive	\\CHEMISTRY_CPOSS\\Paracetamol\\CrystOpt
Potential Description	CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT
Intramolecular Description	PBE0/6-31G(d,p)

Search Identifier	B
Scientist	Louise Price
Date	pre-2010
Publication	No publication planned.
Energy model	1
Study_ID	0
Programs	MOLPAK, DMAREL (3.11)
Location on S Drive	\\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\paracetamol
Potential Description	DMA + FIT
Intramolecular Description	MP2/6-31G(d,p)

Embedded image

Figure . Crystal energy landscape of Paracetamol from previous work. Energy model = A1.

CSD structures (CSD version 6.01 with Feb 2026 update)

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

REFCODE	space group	Z’	a / Å	b / Å	c / Å	α / °	β / °	γ / °	density / g cm^-3	Form
HXACAN	Pcab	1.0	11.805	17.164	7.393	90.0	90.0	90.0	1.3405	orthorhombic polymorph II
HXACAN01	P21/a	1.0	12.93	9.4	7.10000	90.0	115.90000	90.0	1.2934	monoclinic polymorph I
HXACAN04	P21/n	1.0	7.09390	9.26250	11.657	90.0	97.672	90.0	1.3226	monoclinic polymorph I
HXACAN06	P21/a	1.0	12.763	9.25	7.082	90.0	115.52	90.0	1.3307	monoclinic polymorph I
HXACAN07	P21/n	1.0	7.0941	9.2322	11.6196	90.0	97.821	90.0	1.3317	monoclinic polymorph I
HXACAN08	Pbca	1.0	17.1657	11.7773	7.212	90.0	90.0	90.0	1.3772	orthorhombic polymorph II
HXACAN09	P21/n	1.0	6.98	8.91500	11.566	90.0	98.54	90.0	1.4106	monoclinic polymorph I
HXACAN10	P21/n	1.0	6.88500	8.58190	11.519	90.0	99.12	90.0	1.4940	monoclinic polymorph I
HXACAN11	P21/n	1.0	6.82	8.374	11.5590	90.0	99.320000	90.0	1.5412	monoclinic polymorph I
HXACAN12	P21/n	1.0	6.625	7.985	11.916	90.0	99.41	90.0	1.6145	monoclinic polymorph I
HXACAN13	P21/a	1.0	12.667	9.166	7.073	90.0	115.51000	90.0	1.3546	monoclinic polymorph I
HXACAN14	P21/a	1.0	12.698	9.173	7.073	90.0	115.51000	90.0	1.3503	monoclinic polymorph I
HXACAN15	P21/a	1.0	12.709	9.173	7.077	90.0	115.57000	90.0	1.3491	monoclinic polymorph I
HXACAN16	P21/a	1.0	12.769	9.24	7.079	90.0	115.54000	90.0	1.3323	monoclinic polymorph I
HXACAN17	P21/a	1.0	12.815	9.278	7.08400	90.0	115.57000	90.0	1.3214	monoclinic polymorph I
HXACAN18	P21/a	1.0	12.833	9.315	7.086	90.0	115.60000	90.0	1.3143	monoclinic polymorph I
HXACAN19	P21/a	1.0	12.872	9.37000	7.085	90.0	115.62	90.0	1.3030	monoclinic polymorph I
HXACAN21	Pcab	1.0	7.19860	11.782	17.183	90.0	90.0	90.0	1.3778	orthorhombic polymorph II
HXACAN22	Pcab	1.0	7.2927	11.8060	17.169	90.0	90.0	90.0	1.3584	orthorhombic polymorph II
HXACAN23	Pcab	1.0	7.4057	11.837	17.162	90.0	90.0	90.0	1.3347	orthorhombic polymorph II
HXACAN24	Pcab	1.0	7.48070	11.853	17.16	90.0	90.0	90.0	1.3197	orthorhombic polymorph II
HXACAN25	Pbca	1.0	11.7636	7.28630	17.1041	90.0	90.0	90.0	1.3697	orthorhombic polymorph II
HXACAN26	P21/a	1.0	12.8855	9.38013	7.10096	90.0	115.70020	90.0	1.2982	monoclinic polymorph I
HXACAN27	P21/n	1.0	7.0915	9.2149	11.6015	90.0	97.865000	90.0	1.3369	monoclinic polymorph I
HXACAN28	P21/n	1.0	7.077	9.173	11.574	90.0	97.9	90.0	1.3491	monoclinic polymorph I
HXACAN29	Pca21	2.0	11.8352	8.5601	14.8199	90.0	90.0	90.0	1.3374	orthorhombic polymorph III
HXACAN30	P21/n	1.0	7.09070	9.21140	11.5972	90.0	97.844000	90.0	1.3380	monoclinic polymorph I
HXACAN31	Pbca	1.0	11.7652	7.1877	17.1679	90.0	90.0	90.0	1.3831	orthorhombic polymorph II
HXACAN32	Pcab	1.0	7.20280	11.7764	17.1677	90.0	90.0	90.0	1.3789	orthorhombic polymorph II
HXACAN33	Pbca	1.0	11.8237	7.3971	17.1526	90.0	90.0	90.0	1.3385	orthorhombic polymorph II
HXACAN34	P21/n	1.0	11.7143	9.38544	7.10166	90.0	82.587854	90.0	1.2967	monoclinic polymorph I
HXACAN35	P21/n	1.0	7.06610	9.3366	11.6508	90.0	97.410000	90.0	1.3172	monoclinic polymorph I
HXACAN36	P21/n	1.0	7.0842	9.1734	11.547	90.0	97.988	90.0	1.3511	monoclinic polymorph I
HXACAN37	Pbca	1.0	11.7552	7.13941	17.1714	90.0	90.0	90.0	1.3934	orthorhombic polymorph II
HXACAN38	Pbca	1.0	11.7678	7.1966	17.1615	90.0	90.0	90.0	1.3816	orthorhombic polymorph II
HXACAN39	Pc11	4.0	11.7545	8.57201	14.5155	84.16	90.0	90.0	1.3801	monoclinic VI polymorph
HXACAN40	Pca21	2.0	11.8376	8.56880	14.8183	90.0	90.0	90.0	1.3359	orthorhombic polymorph III
HXACAN41	Pcab	1.0	7.232	11.76	17.16	90.0	90.0	90.0	1.3759	orthorhombic polymorph II
HXACAN42	Pcab	1.0	7.232	11.76	17.16	90.0	90.0	90.0	1.3759	orthorhombic polymorph II
HXACAN43	P21/n	1.0	6.63	8.62000	10.7900	90.0	97.56	90.0	1.6424	monoclinic polymorph I
HXACAN44	Pbca	1.0	17.1202	11.7968	7.288	90.0	90.0	90.0	1.3642	orthorhombic polymorph II
HXACAN45	Pbca	1.0	17.143	11.8060	7.399	90.0	90.0	90.0	1.3409	orthorhombic polymorph II
HXACAN46	Pbca	1.0	17.1522	11.8201	7.3985	90.0	90.0	90.0	1.3387	orthorhombic polymorph II
HXACAN47	Pna21	2.0	16.8443	9.48219	9.14187	90.0	90.0	90.0	1.3752	orthorhombic VII polymorph
HXACAN48	P21/n	1.0	7.125	9.22	11.6000	90.0	98.130000	90.0	1.3309	monoclinic polymorph I
HXACAN49	P21/n	1.0	7.08950	9.21120	11.5966	90.0	97.89	90.0	1.3385	monoclinic polymorph I
HXACAN50	P21/n	1.0	7.06000	9.18	11.61	90.0	97.22	90.0	1.3450	monoclinic polymorph I
HXACAN51	P21/n	1.0	7.06000	9.18	11.61	90.0	97.22	90.0	1.3450	monoclinic polymorph I
HXACAN52	P21/n	1.0	7.0913	9.22060	11.5958	90.0	97.739	90.0	1.3364	monoclinic polymorph I
HXACAN53	P21/n	1.0	7.086	9.20460	11.587	90.0	97.93	90.0	1.3413	monoclinic polymorph I
HXACAN54	P21/n	1.0	7.09120	9.2065	11.5926	90.0	97.901	90.0	1.3393	monoclinic polymorph I
HXACAN57	P21/n	1.0	7.06570	9.1935	11.493	90.0	98.64	90.0	1.3603	monoclinic polymorph I
HXACAN58	P21/n	1.0	7.344	9.645	12.087	90.0	97.370000	90.0	1.1825	monoclinic polymorph I
HXACAN61	Pbca	1.0	11.818	7.3985	17.139	90.0	90.0	90.0	1.3400	orthorhombic polymorph II
HXACAN62	P21/n	1.0	6.96200	9.177	11.5564	90.0	98.820000	90.0	1.3761	None
HXACAN63	P21/n	1.0	7.0781	9.1934	11.5751	90.0	97.852	90.0	1.3456	None
HXACAN64	P21/n	1.0	7.096	9.24410	11.6342	90.0	97.787	90.0	1.3278	monoclinic polymorph I
HXACAN65	Pbca	1.0	11.772	7.2389	17.1686	90.0	90.0	90.0	1.3725	orthorhombic polymorph II
HXACAN66	P21/n	1.0	7.091	9.20070	11.5907	90.0	97.937	90.0	1.3405	monoclinic polymorph I

Note that HXACAN39 and HXACAN40 overlay 20 molecules in Mercury.

Table . Experimental information for CSD entries for Paracetamol.

REFCODE	space group	R factor	T / K	Year	Comments
HXACAN	Pcab	7.7	None	1974	10.1107/S0567740874007473
HXACAN01	P21/a	7.2	None	1976	10.1107/S0567740876012223
HXACAN04	P21/n	5.55	at 150 K	1998	10.1107/S0108270197018386
HXACAN06	P21/a	6.3	at 100 K	1997	10.1016/S0022-2860(96)09593-2
HXACAN07	P21/n	3.33	at 123 K	1998	10.1021/js970483d
HXACAN08	Pbca	4.23	at 123 K	1998	10.1021/js970483d
HXACAN09	P21/n	3.52	None	2000	10.1107/S0108768199013634
HXACAN10	P21/n	3.25	None	2000	10.1107/S0108768199013634
HXACAN11	P21/n	3.08	None	2000	10.1107/S0108768199013634
HXACAN12	P21/n	3.12	None	2000	10.1107/S0108768199013634
HXACAN13	P21/a	6.7	at 20 K	2000	10.1524/zkri.2000.215.11.693
HXACAN14	P21/a	5.4	at 50 K	2000	10.1524/zkri.2000.215.11.693
HXACAN15	P21/a	7.8	at 80 K	2000	10.1524/zkri.2000.215.11.693
HXACAN16	P21/a	6.7	at 150 K	2000	10.1524/zkri.2000.215.11.693
HXACAN17	P21/a	6.8	at 200 K	2000	10.1524/zkri.2000.215.11.693
HXACAN18	P21/a	6.7	at 250 K	2000	10.1524/zkri.2000.215.11.693
HXACAN19	P21/a	7.100	at 330 K	2000	10.1524/zkri.2000.215.11.693
HXACAN21	Pcab	4.83	at 100 K	2004	10.1524/zkri.219.8.506.38329
HXACAN22	Pcab	5.62	at 200 K	2004	10.1524/zkri.219.8.506.38329
HXACAN23	Pcab	5.98	at 300 K	2004	10.1524/zkri.219.8.506.38329
HXACAN24	Pcab	8.290	at 360 K	2004	10.1524/zkri.219.8.506.38329
HXACAN25	Pbca	4.12	at 220 K	2005	None
HXACAN26	P21/a	None	None	2009	10.1107/S0021889809008450
HXACAN27	P21/n	1.8	at 100 K	2009	10.1107/S0108768109008271
HXACAN28	P21/n	1.6	at 85 K	2009	10.1107/S0108767309031729
HXACAN29	Pca21	11.9	at 300 K	2009	10.1039/b822882e
HXACAN30	P21/n	2.0	at 100 K	2010	10.1039/b927429d
HXACAN31	Pbca	1.8	at 100 K	2010	10.1039/b927429d
HXACAN32	Pcab	4.71	at 100 K	2011	10.1021/cg2002018
HXACAN33	Pbca	3.99	at 293 K	2012	10.1107/S0108768111046295
HXACAN34	P21/n	14.09	298 K	2014	10.1107/S1600576714003379
HXACAN35	P21/n	4.35	293 K	2015	10.1016/j.saa.2015.05.091
HXACAN36	P21/n	4.05	20 K	2015	None
HXACAN37	Pbca	3.869	20 K	2015	None
HXACAN38	Pbca	3.860	100.0 K	2018	10.1039/C8CE00272J
HXACAN39	Pc11	4.46	100 K	2018	10.1107/S2053229618002619
HXACAN40	Pca21	3.070	293 K	2018	10.1107/S2053229618002619
HXACAN41	Pcab	8.89	100 K	2017	10.1126/science.aak9652
HXACAN42	Pcab	9.06	100 K	2017	10.1126/science.aak9652
HXACAN43	P21/n	20.53	293 K	2018	10.1021/acscentsci.8b00760
HXACAN44	Pbca	5.79	296.1 K	2019	10.1039/C9CE00365G
HXACAN45	Pbca	6.83	296.1 K	2019	10.1039/C9CE00365G
HXACAN46	Pbca	4.479	296.1 K	2019	10.1039/C9CE00365G
HXACAN47	Pna21	1.52	200 K	2019	10.1021/acs.cgd.9b00473
HXACAN48	P21/n	6.41	10 K	2014	10.1515/ncrs-2014-0032
HXACAN49	P21/n	4.24	100.0 K	2020	10.1039/D0CC03157G
HXACAN50	P21/n	20.7	100 K	2019	10.1021/acs.analchem.9b01162
HXACAN51	P21/n	20.52	100 K	2019	10.1021/acs.analchem.9b01162
HXACAN52	P21/n	5.800	100 K	2021	10.1007/s10870-020-00867-w
HXACAN53	P21/n	7.359	100 K	2021	None
HXACAN54	P21/n	4.95	100.0 K	2021	None
HXACAN57	P21/n	22.36	79.2 K	2021	10.3389/fmolb.2021.648603
HXACAN58	P21/n	12.02	293 K	2021	10.1039/D1CE01172C
HXACAN61	Pbca	3.49	293 K	2023	None
HXACAN62	P21/n	26.46	100 K	2018	10.1002/anie.201811318
HXACAN63	P21/n	3.36	100 K	2022	None
HXACAN64	P21/n	3.95	150.2 K	2024	None
HXACAN65	Pbca	3.699	150.2 K	2024	None
HXACAN66	P21/n	5.149	100 K	2021	10.1007/s10870-020-00867-w

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

Paracetamol

CSP studies

CSD structures (CSD version 6.01 with Feb 2026 update)

Other notes

Dataset downloads