4-aminobenzoic acid

(Last updated April 2026)

Embedded image

Figure . The molecular diagram of 4-aminobenzoic acid.

CSP studies

REFCODE	AMBNAC
Formula	C7 H7 N1 O2
Common Name	p-Aminobenzoic acid
IUPAC Systematic Name	4-Aminobenzoic acid
Other Names
CSD Refcodes	AMBNAC19, AMBNAC12, AMBNAC16, AMBNAC09

Search Identifier	A
Scientist	Nizar Issa / Panos Karamertzanis
Date	2009
Publication	Karamertzanis PG, Kazantsev AV, Issa N, Welch GWA, Adjiman CS, Pantelides CC, Price SL 2009. J Chem Theory Comput 5, 1432-1448. DOI: Open paper (10.1021/ct8004326)
Energy model	2
Study_ID	12
Programs	Study_ID=11, DMAflex, DMACRYS (1.1.0)
Location on S Drive	\\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\aminobenzoic_acid_will_full
Potential Description	DMAflex DMA + WILLIAMS
Intramolecular Description	SCF
Energy model	1
Study_ID	11
Programs	Flexible CrystalPredictor (1), DMAflex-Q, DMAflex (single iteration), DMACRYS (1.1.0)
Location on S Drive	\\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\aminobenzoic_acid_will_singlepoint
Potential Description	DMAflex DMA + WILLIAMS (single point following DMAflex-Quick)
Intramolecular Description	SCF
Energy model	3
Study_ID	10
Programs	Study_ID=12, DMAREL (4.3.6)
Location on S Drive	\\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\aminobenzoic_acid_fit
Potential Description	DMAflex DMA + FIT
Intramolecular Description	SCF

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Figure . Crystal energy landscape of 4-aminobenzoic acid from previous work.

Table . Crystallographic information for CSD entries for 4-aminobenzoic acid. Different polymorphs are coloured differently.

REFCODE	space group	Z’	a / Å	b / Å	c / Å	α / °	β / °	γ / °	density / g cm^-3	Form
AMBNAC	P21/c	1.0	6.275	8.55	12.8	90.0	108.0	90.0	1.3946	beta polymorph IV
AMBNAC01	P21/n	2.0	18.5510	3.86	18.642	90.0	93.56	90.0	1.3673	alpha polymorph I
AMBNAC04	P21/n	1.0	6.2782	8.5831	12.3649	90.0	100.133	90.0	1.3887	beta polymorph IV
AMBNAC06	P21/n	2.0	18.5712	3.8431	18.6321	90.0	93.67	90.0	1.3727	alpha polymorph I
AMBNAC07	P21/n	2.0	18.562	3.732	18.568	90.0	93.993	90.0	1.4197	alpha polymorph I
AMBNAC08	P21/n	1.0	6.24360	8.4577	12.3655	90.0	100.19800	90.0	1.4173	beta polymorph IV
AMBNAC09	Pna21	2.0	26.9945	3.7322	12.6731	90.0	90.0	90.0	1.4268	polymorph V
AMBNAC12	P21/n	1.0	6.2264	8.444	12.339	90.0	100.299	90.0	1.4270	beta polymorph IV
AMBNAC13	P21/n	2.0	18.5413	3.77083	18.5858	90.0	93.6727	90.0	1.4048	alpha polymorph
AMBNAC14	Pn	1.0	6.4341	4.6151	10.5313	90.0	100.73	90.0	1.4823	delta polymorph
AMBNAC15	Pn	1.0	6.43420	4.6146	10.5397	90.0	100.667	90.0	1.4809	delta polymorph
AMBNAC16	Pn	1.0	6.45510	4.674	10.547	90.0	100.754	90.0	1.4568	delta polymorph
AMBNAC17	Pn	1.0	6.5086	4.6661	10.7596	90.0	100.685	90.0	1.4183	delta polymorph
AMBNAC18	Pn	1.0	6.40030	4.59810	10.4452	90.0	100.748	90.0	1.5080	delta polymorph
AMBNAC19	P21/n	2.0	18.5452	3.7341	18.5484	90.0	93.79	90.0	1.4214	alpha polymorph I
AMBNAC22	P21/n	2.0	18.5057	3.8389	18.5953	90.0	93.59	90.0	1.3817	alpha polymorph I

Table . Experimental information for CSD entries for 4-aminobenzoic acid.

REFCODE	space group	R factor	T / K	Year	Comments
AMBNAC	P21/c	17.0	None	1966	None
AMBNAC01	P21/n	7.3	None	1967	10.1107/S0365110X67001720
AMBNAC04	P21/n	4.99	at 298 K	2005	10.1107/S160053680500961X
AMBNAC06	P21/n	6.560	at 293 K	2007	10.1107/S0108270107022469
AMBNAC07	P21/n	5.156	101.2 K	2014	None
AMBNAC08	P21/n	5.678	102.5 K	2014	None
AMBNAC09	Pna21	5.1	100 K	2014	10.1107/S2053229614002447
AMBNAC12	P21/n	3.0	90 K	2015	None
AMBNAC13	P21/n	5.050	183 K	2017	10.1039/C6CE02222G
AMBNAC14	Pn	3.39	296.1 K	2019	10.1039/C8CE01882K
AMBNAC15	Pn	4.100	296.1 K	2019	10.1039/C8CE01882K
AMBNAC16	Pn	2.87	99.8 K	2019	10.1039/C8CE01882K
AMBNAC17	Pn	4.08	295.0 K	2019	10.1039/C8CE01882K
AMBNAC18	Pn	2.76	295.0 K	2019	10.1039/C8CE01882K
AMBNAC19	P21/n	4.72	106 K	2019	10.1007/s10870-019-00771-y
AMBNAC22	P21/n	4.21	296 K	2024	None

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