Chlorothiazide

(Last updated April 2026)

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Figure 1. The molecular diagram of Chlorothiazide.

CSP studies

REFCODE	QQQAUG
Formula	C7 H6 N3 O4 Cl1 S2
Common Name	chlorothiazide
IUPAC Systematic Name	6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Other Names
CSD Refcodes	QQQAUG04, QQQAUG17, QQQAUG22, QQQAUG23

Search Identifier	A
Scientist	Sally Price
Date	pre-2010
Publication	Johnston A, Bardin J, Johnston BF, Fernandes P, Kennedy AR, Price SL, Florence AJ 2011. Cryst Growth Des 11, 405-413. DOI: Open paper (10.1021/cg1010049)
Energy model	1
Study_ID	0
Programs	MOLPAK, DMAREL (4.1.1)
Location on S Drive	\\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\chlorothiazide
Potential Description	MP2 6-31G(d,p) DMA + SONClfit.pots
Intramolecular Description	MP2 energy for SCF 6-31G(d,p) optimised

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Figure 2. Crystal energy landscape of Chlorothiazide from previous work.

Table 1. Crystallographic information for CSD entries for Chlorothiazide. Different polymorphs are coloured differently.

REFCODE	space group	Z’	a / Å	b / Å	c / Å	α / °	β / °	γ / °	density / g cm^-3	Form
QQQAUG01	P1	1.0	6.372	8.9159	4.8554	96.1321	99.476	74.4119	1.8778	Form II
QQQAUG02	P1	1.0	4.8499	6.36940	8.9106	74.401	83.865	80.524	1.8819	Form I
QQQAUG03	P1	1.0	4.86140	6.3802	8.9251	74.422	83.885	80.554	1.8708	Form I
QQQAUG04	P1	1.0	4.84810	6.359	8.9	74.49	83.9	80.53	1.8870	Form I
QQQAUG05	P1	1.0	4.8619	6.377	8.926	74.4	83.93	80.56	1.8715	Form I
QQQAUG06	P1	1.0	4.8707	6.3951	8.9448	74.368	83.786	80.459	1.8600	Form I
QQQAUG07	P1	1.0	4.8737	6.4046	8.9548	74.324	83.751	80.449	1.8545	Form I
QQQAUG08	P1	1.0	4.87860	6.4126	8.9665	74.266	83.693	80.445	1.8486	Form I
QQQAUG09	P1	1.0	4.8746	6.40110	8.98	74.05	83.54	80.468	1.8528	Form I
QQQAUG10	P1	1.0	4.835	6.31000	8.895	74.62	84.12	80.67	1.9056	Form I
QQQAUG11	P1	1.0	4.76	6.1455	8.737	76.06	84.56	81.25	2.0066	Form I
QQQAUG12	P1	1.0	4.728	6.05010	8.68400	76.54	84.73	81.67	2.0581	Form I
QQQAUG13	P1	1.0	4.69300	5.9013	8.599	77.48	84.97	82.35	2.1351	Form I
QQQAUG14	P1	1.0	4.676	5.81150	8.54300	77.95	85.11	82.77	2.1842	Form I
QQQAUG15	P1	1.0	4.51	5.9287	8.503	76.528	85.624	83.203	2.2395	Form II
QQQAUG16	P1	1.0	4.4832	5.8932	8.465	76.234	85.836	83.284	2.2786	Form II
QQQAUG17	P1	1.0	4.46090	5.8592	8.427	75.991	86.055	83.349	2.3154	Form II
QQQAUG22	P21	1.0	4.8296	6.27030	16.9551	90.0	92.214	90.0	1.9142	Form III
QQQAUG23	P21/c	1.0	7.3334	14.741	10.871	90.0	114.959	90.0	1.8436	Form IV

Table 2. Experimental information for CSD entries for Chlorothiazide.

REFCODE	space group	R factor	T / K	Year	Comments
QQQAUG01	P1	5.100	at 130 K	1997	synchrotron, powder, 10.1039/a606998c
QQQAUG02	P1	4.25	at 130 K	2008	neutron, powder, 10.1107/S010876810705687X
QQQAUG03	P1	3.48	at 123 K	2008	10.1107/S010876810705687X
QQQAUG04	P1	2.27	at 90 K	2008	synchrotron, powder, 10.1107/S0021889808030872
QQQAUG05	P1	2.300	at 120 K	2008	synchrotron, powder, 10.1107/S0021889808030872
QQQAUG06	P1	2.4	at 150 K	2008	synchrotron, powder, 10.1107/S0021889808030872
QQQAUG07	P1	2.45	at 180 K	2008	synchrotron, powder, 10.1107/S0021889808030872
QQQAUG08	P1	2.52	at 210 K	2008	synchrotron, powder, 10.1107/S0021889808030872
QQQAUG09	P1	6.57	at 293 K	2010	10.1039/c001355b
QQQAUG10	P1	7.01	at 293 K	2010	0.5 GPa, 10.1039/c001355b
QQQAUG11	P1	5.39	at 293 K	2010	1.3 GPa, 10.1039/c001355b
QQQAUG12	P1	5.64	at 293 K	2010	2.1 GPa, 10.1039/c001355b
QQQAUG13	P1	6.270	at 293 K	2010	3.5 GPa, 10.1039/c001355b
QQQAUG14	P1	6.25	at 293 K	2010	4.0 GPa, 10.1039/c001355b
QQQAUG15	P1	2.88	at 293 K	2010	4.4 GPa, 10.1039/c001355b
QQQAUG16	P1	2.56	at 293 K	2010	5.1 GPa, 10.1039/c001355b
QQQAUG17	P1	2.4	at 293 K	2010	5.9 GPa, 10.1039/c001355b
QQQAUG22	P21	2.81	100 K	2024	10.1107/S2056989024006078
QQQAUG23	P21/c	5.531	293 K	2025	powder, 10.1039/D4PM00286E

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