(Last updated April 2026)
Figure . The molecular diagram of Hydrochlorothiazide.
| REFCODE | HCSBTZ |
|---|---|
| Formula | C7 H8 N3 O4 Cl1 S2 |
| Common Name | hydrochlorothiazide |
| IUPAC Systematic Name | 6-Chloro-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide |
| Other Names | 6-Chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide |
| CSD Refcodes | HCSBTZ08, HCSBTZ02 |
| Search Identifier | A |
| Scientist | Sally Price |
| Date | pre-2010 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\hydrochlorothiazide |
| Potential Description | MP2 6-31G(d,p) DMA + SONClfit.pots |
| Intramolecular Description | MP2 energy for SCF 6-31G(d,p) optimised |
Figure . Crystal energy landscape of Hydrochlorothiazide from previous work.
Table . Crystallographic information for CSD entries for Hydrochlorothiazide. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| HCSBTZ | P21 | 1.0 | 7.41900 | 8.521 | 10.003 | 90.0 | 111.72 | 90.0 | 1.6831 | Form I |
| HCSBTZ01 | P21/c | 1.0 | 9.4884 | 8.33340 | 15.1309 | 90.0 | 113.20870 | 90.0 | 1.7985 | P21/c Form II |
| HCSBTZ02 | P21/c | 1.0 | 9.4855 | 8.3325 | 15.1201 | 90.0 | 113.24000 | 90.0 | 1.8009 | Form II |
| HCSBTZ03 | P21 | 1.0 | 7.34010 | 8.5077 | 9.9643 | 90.0 | 111.33200 | 90.0 | 1.7059 | Form I |
| HCSBTZ04 | P21/c | 1.0 | 9.4689 | 8.242 | 15.0636 | 90.0 | 113.062 | 90.0 | 1.8283 | Form II |
| HCSBTZ05 | P21 | 1.0 | 7.3822 | 8.459 | 9.958 | 90.0 | 111.70000 | 90.0 | 1.7114 | Form I |
| HCSBTZ06 | P21 | 1.0 | 7.39490 | 8.5096 | 10.0046 | 90.0 | 111.622 | 90.0 | 1.6895 | Form IA |
| HCSBTZ07 | P21 | 1.0 | 7.3322 | 8.5031 | 9.9529 | 90.0 | 111.282 | 90.0 | 1.7101 | Form I |
| HCSBTZ08 | P21 | 1.0 | 7.33230 | 8.5031 | 9.952 | 90.0 | 111.281 | 90.0 | 1.7102 | Form I |
| HCSBTZ09 | P21 | 1.0 | 7.3288 | 8.50320 | 9.94670 | 90.0 | 111.29 | 90.0 | 1.7120 | Form I |
| HCSBTZ10 | P21 | 1.0 | 7.3856 | 8.5021 | 9.99580 | 90.0 | 111.607 | 90.0 | 0.0 | Form I |
Table . Experimental information for CSD entries for Hydrochlorothiazide.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| HCSBTZ | P21 | 6.600 | None | 1972 | 10.1107/S0567740872006090 |
| HCSBTZ01 | P21/c | 1.3 | at 298 K | 2005 | powder, 10.1107/S1600536805023640 |
| HCSBTZ02 | P21/c | 1.660 | at 295 K | 2008 | neutron, powder, 10.1107/S010876810705687X |
| HCSBTZ03 | P21 | 3.52 | at 123 K | 2008 | 10.1107/S010876810705687X |
| HCSBTZ04 | P21/c | 2.98 | at 123 K | 2008 | 10.1107/S010876810705687X |
| HCSBTZ05 | P21 | 3.070 | 200 K | 2016 | 10.3109/10837450.2015.1041040 |
| HCSBTZ06 | P21 | 3.85 | 296 K | 2016 | 10.3109/10837450.2015.1041040 |
| HCSBTZ07 | P21 | 3.91 | 100 K | 2019 | neutron, 10.1002/anie.201905085 |
| HCSBTZ08 | P21 | 2.139 | 100.0 K | 2019 | 10.1002/anie.201905085 |
| HCSBTZ09 | P21 | 3.2 | 100 K | 2021 | 10.1107/S2052520621009914 |
| HCSBTZ10 | P21 | 4.36 | 270 K | 2016 | 10.3109/10837450.2015.1041040 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.