(Last updated 27 November 2025)
Figure . The molecular diagram of Clozapine.
| REFCODE | NDNHCL |
|---|---|
| Formula | C18 H19 N4 Cl1 |
| Common Name | Clozapine |
| IUPAC Systematic Name | 8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine |
| CSD Refcodes | NDNHCL10 |
| Search Identifier | B |
| Scientist | Louise Price |
| Date | 2025 |
| Publication | No publication planned. |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer (2.4.7), DMACRYS (2.3.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Olanzapine\\Clozapine\\CrystOpt |
| Potential Description | CrystalOptimizer PBE1PBE/6-31G(d,p) intramolecular + GDMA2.2(PBE1PBE/6-31G(d,p)) DMA + FIT |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Flexible CrystalPredictor (2.?), DMACRYS 2.3.1.1 |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Olanzapine\\Clozapine\\CrystPred |
| Potential Description | CrystalPredictor + DMACRYS with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2013 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 1 |
| Programs | MOLPAK, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Olanzapine\\Clozapine\\exp01_molpak |
| Potential Description | GDMA2(MP2/6-31G(d,p)) + FIT |
Figure . Crystal energy landscape of Clozapine from previous work. Left: the CrystalOptimizer refinement of the CrystalPredictor search. Right: the rigid molecule MOLPAK search using the experimental conformation.
Table . Crystallographic information for CSD entries for Clozapine. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| NDNHCL01 | P212121 | 1 | 18.143 | 9.555 | 9.488 | 90 | 90 | 90 | 1.3197 | I |
| NDNHCL10 | P212121 | 1 | 18.04 | 9.57 | 9.5 | 90 | 90 | 90 | 1.3235 | I |
Table . Experimental information for CSD entries for Clozapine.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| NDNHCL01 | P212121 | - | - | 1982 | 10.1107/S0567740882007109 |
| NDNHCL10 | P212121 | 3.6 | RT | 1976 | 10.1039/p29760001415 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.