(Last updated November 2025)
Figure . The molecular diagram of Loxapine.
| REFCODE | NDOCLH |
|---|---|
| Formula | C18 H18 N3 O1 Cl1 |
| Common Name | Loxapine |
| IUPAC Systematic Name | 2-Chloro-11-(4-methylpiperazin-1-yl)-dibenzo(b,f)(1,4)oxazepine |
| Other Names | |
| CSD Refcodes | NDOCLH01, NDOCLH10 |
| Search Identifier | B |
| Scientist | Louise Price |
| Date | 2016 |
| Publication | No publication planned. |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer (2.4.4), DMACRYS (2.2.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Olanzapine\\Loxapine\\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.x), DMACRYS (2.2.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Olanzapine\\Loxapine\\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 | 0 |
| Programs | MOLPAK, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Olanzapine\\Loxapine\\pbe_molpak |
| Potential Description | GDMA2.2(PBE0/6-31G(d,p)) + FIT |
Figure . Crystal energy landscape of Loxapine from previous work. Left: the CrystalOptimizer refinement of the CrystalPredictor search. Right: the rigid molecule MOLPAK search with the optimized conformation.
Table . Crystallographic information for CSD entries for Loxapine. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| NDOCLH01 | P21/c | 1 | 12.953 | 10.908 | 12.584 | 90 | 109.53 | 90 | 1.299 | Monoclinic |
| NDOCLH10 | Pbca | 1 | 17.96 | 14.13 | 13.01 | 90 | 90 | 90 | 1.319 | Orthorhombic |
Table . Experimental information for CSD entries for Loxapine.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| NDOCLH01 | P21/c | 5.4 | 295 | 1977 | Slow evaporation from methanol/water mixtures1 |
| NDOCLH10 | Pbca | 6.4 | 295 | 1976 | Slow evaporation of saturated 1:1 methanol-water solution2 |
1. D. B. Cosulich and F. M. Lovell, Acta Crystallographica Section B, 1977, 33, 1147-1154.
2. T. J. Petcher and H.-P. Weber, Journal of the Chemical Society, Perkin Transactions 2, 1976, 1415-1420.