(Last updated December 2025)
Figure . The molecular diagram of Dihydrocarbamazepine.
| REFCODE | VACTAU |
|---|---|
| Formula | C15 H14 N2 O1 |
| Common Name | dihydrocarbamazepine |
| IUPAC Systematic Name | 10,11-Dihydro-5H-dibenzo(b,f)azepine-5-carboxamide |
| Other Names | |
| CSD Refcodes | VACTAU01, VACTAU02, VACTAU03, VACTAU04 |
| Search Identifier | A |
| Scientist | Rui Guo |
| Date | 2016 |
| Publication | Rui is working on it |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | Flexible CrystalPredictor (2.1.01), CrystalOptimizer (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | /CHEMISTRY_CPOSS/CarbamazepineSeries/Dihydrocarbamazepine_CO |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Energy model | 2 |
| Study_ID | 30 |
| Programs | Study_ID=10, DMACRYS (2.2.0.1) |
| Location on S Drive | /CHEMISTRY_CPOSS/CarbamazepineSeries/Dihydrocarbamazepine_PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE1PBE/6-31G(d,p))) + FIT |
| Search Identifier | B |
| Scientist | Sally Price |
| Date | 2010 |
| Publication | No publication planned |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK DMAREL (4.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\dihydrocarbamazepine |
| Potential Description | MP2 6-31G(d,p) DMA + fit.pots |
Figure . (Top) crystal energy landscape of Dihydrocarbamazepine from Study_ID=10. (Bottom left) crystal energy landscape of Dihydrocarbamazepine from Study_ID=0. (Bottom right) relative energies by method of key structures.
Table . Crystallographic information for CSD entries for Dihydrocarbamazepine. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| VACTAU01 | P21/c | 1 | 5.505 | 9.158 | 24.266 | 90 | 95.95 | 90 | 1.301 | i |
| VACTAU02 | Pbca | 1 | 9.0592 | 10.3156 | 25.0534 | 90 | 90 | 90 | 1.352 | ii |
| VACTAU03 | P-1 | 2 | 5.4233 | 9.2 | 24.189 | 87.59 | 84.23 | 88.93 | 1.319 | iii |
| VACTAU04 | P21/c | 1 | 13.207 | 5.347 | 18.891 | 90 | 116.37 | 90 | 1.324 | IV |
Table . Experimental information for CSD entries for Dihydrocarbamazepine.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| VACTAU01 | P21/c | 4.1 | 1992 | Recrystallized from ethanol1 | |
| VACTAU02 | Pbca | 4.16 | 120 | 2006 | Recrystallized from acetonitrile2 |
| VACTAU03 | P-1 | 4.08 | 150 | 2007 | Recrystallized from methanol3 |
| VACTAU04 | P21/c | 4.27 | 123 | 2010 | Grown from the vapour by sublimation4 |
There is also a 1:1 solid solution of Carbamazepine and Dihydrocarbamazepine.5
1. G. Bandoli, M. Nicolini, A. Ongaro, G. Volpe and A. Rubello, Journal of Crystallographic and Spectroscopic Research, 1992, 22, 177-183.
2. W. T. A. Harrison, H. S. Yathirajan and H. G. Anilkumar, Acta Crystallographica Section C - Crystal Structure Communications, 2006, 62, o240-o242.
3. C. K. Leech, A. J. Florence, K. Shankland, N. Shankland and A. Johnston, Acta Crystallographica Section E - Structure Reports Online, 2007, 63, o675-o677.
4. J. B. Arlin, A. Johnston, G. J. Miller, A. R. Kennedy, S. L. Price and A. J. Florence, CrystEngComm, 2010, 12, 64-66.
5. A. J. Florence, C. K. Leech, N. Shankland, K. Shankland and A. Johnston, CrystEngComm, 2006, 8, 746-747.