(Last updated January 2026)
Figure . The molecular diagram of Sulfadiazine.
| REFCODE | SULDAZ |
|---|---|
| Formula | C10 H10 N4 O2 S1 |
| Common Name | Sulfadiazine |
| IUPAC Systematic Name | 4-Amino-N-(2-pyrimidinyl)-benzenesulfonamide |
| Other Names | |
| CSD Refcodes | SULDAZ03 |
| Search Identifier | A |
| Scientist | William Wood |
| Date | March 2023 |
| Publication | In preparation |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer (2.4.7.1), DMACRYS (2.3.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Sulfadiazine\\CrystOpt\\ |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE0/6-31G(d,p)) + FIT + Scheraga SO2 |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | CrystalPredictor (2.4.3), DMACRYS (2.3.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Sulfadiazine\\CrystPred\\ |
| Potential Description | CrystalPredictor2.4.3.2(torsion groups) + DMACRYS with GDMA2.2(PBE0/6-31G(d,p)) + FIT + Scheraga SO2 |
| Intramolecular Description | PBE0/6-31G(d,p) |
 | |
|---|---|
Figure . Crystal energy landscape of Sulfadiazine from previous work. Left: Following CrystalOptimizer refinement, Top Right: Following CrystalPredictor (Study_ID=20), Bottom Right: Energy comparisons with DFT.
Table . Crystallographic information for CSD entries for Sulfadiazine. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| SULDAZ | P21/c | 1.0 | 13.71 | 5.84 | 15.11 | 90.0 | 115.0 | 90.0 | 1.5161 | I |
| SULDAZ01 | P21/c | 1.0 | 13.71 | 5.84 | 15.11 | 90.0 | 115.0 | 90.0 | 1.5161 | I |
| SULDAZ02 | P21/c | 1.0 | 13.613 | 5.91900 | 14.988 | 90.0 | 114.563 | 90.0 | 1.5134 | I |
| SULDAZ03 | P21/c | 1.0 | 13.683 | 5.819 | 14.795 | 90.0 | 115.03700 | 90.0 | 1.5575 | I |
| SULDAZ05 | P21/c | 1.0 | 13.6948 | 5.8197 | 14.8245 | 90.0 | 115.09140 | 90.0 | 1.5536 | I |
| SULDAZ06 | P21/c | 1.0 | 13.6948 | 5.8197 | 14.8245 | 90.0 | 115.09100 | 90.0 | 1.5536 | I |
| SULDAZ07 | P21/c | 1.0 | 13.6810 | 5.8449 | 14.859 | 90.0 | 114.97 | 90.0 | 1.5433 | I |
| SULDAZ08 | P21/c | 1.0 | 13.657 | 5.9307 | 15.0140 | 90.0 | 114.61999 | 90.0 | 1.5037 | I |
| SULDAZ09 | P21/c | 1.0 | 13.621 | 5.92500 | 14.9910 | 90.0 | 114.574 | 90.0 | 1.5108 | I |
| SULDAZ11 | P21/c | 1.0 | 13.6953 | 5.8207 | 14.8243 | 90.0 | 115.07200 | 90.0 | 1.5530 | I |
Table . Experimental information for CSD entries for Sulfadiazine.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| SULDAZ | P21/c | 15.0 | None | 1974 | Paper not accessible |
| SULDAZ01 | P21/c | 7.9 | None | 1983 | Paper not accessible |
| SULDAZ02 | P21/c | 6.4 | None | 1995 | Crystallization method not specified, 10.1107/S0108270193014180 |
| SULDAZ03 | P21/c | 4.03 | at 100 K | 2006 | From a solution of methanol, 10.1016/j.ica.2006.03.030 |
| SULDAZ05 | P21/c | 5.310 | at 100 K | 2013 | Attempted recrystallization of diamminebis(sulfadiazine)zinc, 10.1039/c2ce26633d |
| SULDAZ06 | P21/c | 4.2 | at 100 K | 2013 | Attempted recrystallization of diamminebis(sulfadiazine)zinc, 10.1039/c2ce26633d |
| SULDAZ07 | P21/c | 3.89 | at 150 K | 2000 | Crystallization method not specified, 10.5258/ecrystals/186 |
| SULDAZ08 | P21/c | 4.8 | 293 K | 2018 | Solution crystallization from acetone or ethyl acetate, 10.1016/j.xphs.2018.06.026 |
| SULDAZ09 | P21/c | 2.81 | 293 K | 2018 | Paper not accessible |
| SULDAZ11 | P21/c | 5.86 | 100 K | 2024 | Paper not accessible |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.