(Last updated January 2026)
Figure . The molecular diagram of Sulfamerazine.
| REFCODE | SLFNMA |
|---|---|
| Formula | C11 H12 N4 O2 S1 |
| Common Name | Sulfamerazine |
| IUPAC Systematic Name | 4-Amino-N-(4-methylpyrimidin-2-yl)-benzenesulfonamide |
| Other Names | |
| CSD Refcodes | SLFNMA02, SLFNMA01, SLFNMA03, SLFNMA06, SLFNMA07 |
| Search Identifier | A |
| Scientist | William Wood |
| Date | April 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\\Sulfamerazine\\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\\Sulfamerazine\\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 Sulfamerazine 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 Sulfamerazine. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| SLFNMA | Pca21 | 2 | 14.65 | 8.1 | 22.12 | 90 | 90 | 90 | 1.338 | Pca21 |
| SLFNMA01 | Pbca | 1 | 9.145 | 11.704 | 22.884 | 90 | 90 | 90 | 1.433 | Pbca Form II |
| SLFNMA02 | Pn21a | 2 | 14.474 | 21.953 | 8.203 | 90 | 90 | 90 | 1.347 | Pn21a Form I |
| SLFNMA03 | P21/c | 1 | 11.0966 | 8.3152 | 13.964 | 90 | 99.327 | 90 | 1.381 | P21/c Form III |
| SLFNMA04 | Pna21 | 2 | 14.4773 | 8.187 | 21.7976 | 90 | 90 | 90 | 1.359 | Pna21 Form I |
| SLFNMA05 | Pbca | 1.0 | 9.10090 | 11.5490 | 22.8738 | 90.0 | 90.0 | 90.0 | 1.4604 | Pbca Form II |
| SLFNMA06 | P21/c | 1.0 | 12.571 | 6.367 | 16.175 | 90.0 | 110.215 | 90.0 | 1.4450 | P21/c Form IV |
| SLFNMA07 | P21/c | 2 | 22.7116 | 8.1883 | 14.4563 | 90 | 106.631 | 90 | 1.363 | P21/c Form V |
Table . Experimental information for CSD entries for Sulfamerazine.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| SLFNMA | Pca21 | 0 | RT | 1980 | Probably disordered, no coordinates. Journal not online. |
| SLFNMA01 | Pbca | 7.8 | RT | 1982 | Slow evaporation from acetone. Form II.1 |
| SLFNMA02 | Pn21a | 4.7 | RT | 1992 | Crystallization from dry methanol. Form I. (also crystallized Pbca form from acetonitrile)2 |
| SLFNMA03 | P21/c | 5.34 | 150 | 2006 | Slow evaporation from DMF at room temperature3 |
| SLFNMA04 | Pna21 | 3.99 | 150 | 2015 | Private communication, recrystallization from ethanol |
| SLFNMA05 | Pbca | 4.77 | 293 K | 2024 | 10.1007/s13738-024-03110-x |
| SLFNMA06 | P21/c | 4.65 | 293 K | 2024 | 10.1007/s13738-024-03110-x |
| SLFNMA07 | P21/c | 5.37 | 150 | 2025 | Re-crystallisation from solvent: MeCN:H2O (80:20, v:v), 10.1021/acs.cgd.5c01406 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
1. K. Ravindra Acharya, K. N. Kuchela and G. Kartha, Journal of Crystallographic and Spectroscopic Research, 1982, 12, 369-376.
2. M. R. Caria and R. Mohamed, Acta Crystallographica Section B, 1992, 48, 492-498.
3. G. Hossain, Acta Crystallographica Section E, 2006, 62, o2166-o2167.