(Last updated December 2025)
Figure . The molecular diagram of (left) Mebendazole A and (right) Mebendazole C.
| REFCODE | TUXPEJ |
|---|---|
| Formula | C16 H13 N3 O3 |
| Common Name | Mebendazole form A |
| IUPAC Systematic Name | Methyl (6-benzoyl-1H-benzimidazol-2-yl)carbamate |
| CSD Refcodes | TUXPEJ |
| Search Identifier | A |
| Scientist | Luca Iuzzolino |
| Date | 2018 |
| Publication | Kreso Bucar is leading |
| Energy model | 3 |
| Study_ID | 30 |
| Programs | Study_ID=10, DMACRYS (2.2.0.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\Mebendazole\\A\\PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE1PBE/6-31G(d,p))) + FIT |
| Intramolecular Description | PCM3(PBE0/6-31G(d,p)) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=11, CrystalOptimizer (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\Mebendazole\\A\\CrystOpt |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 4 |
| Study_ID | 12 |
| Programs | Study_ID=10, CrystalOptimizer (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\Mebendazole\\A\\Will |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + Williams |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 11 |
| Programs | Flexible CrystalPredictor (1.8), CrystalOptimizer single iteration (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\Mebendazole\\SingleIterationCO\\A |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Luca Iuzzolino |
| Date | 2018 |
| Publication | Iuzzolino, L.; McCabe, P.; Price, S. L.; Brandenburg, J. G., Faraday Discussions 2018, 211, 275-296. DOI: Open paper (10.1039/c8fd00010g) |
| Energy model | 1 |
| Study_ID | 60 |
| Programs | Rigid CrystalPredictor, DFTB3-D3, DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\LucasSearches\\MebendazoleA |
| Potential Description | CrystalPredictor, followed by DFTB3-D3 refinement, followed by DMACRYS with GDMA2.2(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| REFCODE | YULGIW |
| Formula | C16 H13 N3 O3 |
| Common Name | Mebendazole form C |
| IUPAC Systematic Name | Methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate |
| CSD Refcodes | YULGIW |
| Search Identifier | A |
| Scientist | Luca Iuzzolino |
| Date | 2018 |
| Publication | Kreso Bucar is leading |
| Energy model | 3 |
| Study_ID | 30 |
| Programs | Study_ID=10, DMACRYS (2.2.0.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\Mebendazole\\C\\PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE1PBE/6-31G(d,p))) + FIT |
| Intramolecular Description | PCM3(PBE0/6-31G(d,p)) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=11, CrystalOptimizer (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\Mebendazole\\C\\CrystOpt |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 4 |
| Study_ID | 12 |
| Programs | Study_ID=10, CrystalOptimizer (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\Mebendazole\\C\\Will |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + Williams |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 11 |
| Programs | Flexible CrystalPredictor (1.8), CrystalOptimizer single iteration (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\Mebendazole\\SingleIterationCO\\C |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Luca Iuzzolino |
| Date | 2018 |
| Publication | Iuzzolino, L.; McCabe, P.; Price, S. L.; Brandenburg, J. G., Faraday Discussions 2018, 211, 275-296. DOI: Open paper (10.1039/c8fd00010g) |
| Energy model | 1 |
| Study_ID | 60 |
| Programs | Rigid CrystalPredictor, DFTB3-D3, DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\LucasSearches\\MebendazoleC |
| Potential Description | CrystalPredictor, followed by DFTB3-D3 refinement, followed by DMACRYS with GDMA2.2(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscapes of Mebendazole from previous work. (Top) Mebendazole A and (bottom) Mebendazole C; (left) PCM Study_ID=30 and (right) ConformerGenerator search Study_ID=60.
Table . Crystallographic information for CSD entries for Mebendazole. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| TUXPEJ | P-1 | 1.0 | 5.5044 | 11.2872 | 12.5276 | 66.694 | 82.959 | 78.444 | 1.4019 | Form A |
| YULGIW | P-1 | 1.0 | 5.14800 | 7.8779 | 17.907 | 82.425 | 82.743 | 71.091 | 1.4457 | Form C |
Table . Experimental information for CSD entries for Mebendazole.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| TUXPEJ | P-1 | 4.37 | at 295 K | 2010 | 10.1002/jps.21902 |
| YULGIW | P-1 | 13.25 | at 150 K | 2009 | 10.1002/jps.21593 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.