(Last updated 22 February 2023)
Figure . The molecular diagram of Cyheptamide.
| REFCODE | TEVSOD |
|---|---|
| Formula | C16 H15 N1 O1 |
| Common Name | Cyheptamide |
| IUPAC Systematic Name | 10,11-dihydro-5H-dibenzocycloheptene-5-carboxamide |
| Other Names | |
| CSD Refcodes | TEVSOD, TEVSOD01, TEVSOD02 |
| Search Identifier | A |
| Scientist | Rui Guo |
| Date | 2013 |
| Publication | Srirambhatla, V. K.; Guo, R.; Price, S. L.; Florence, A. J., Chemical Communications 2016, 52, 7384-7386. DOI: Open paper (10.1039/c6cc01710j) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | Flexible CrystalPredictor (1.6), CrystalOptimizer (2.3), DMACRYS (2.0.8RC1) |
| Location on S Drive | /CHEMISTRY_CPOSS\\CarbamazepineSeries\\Cyheptamide_CO |
| Potential Description | CrystalOptimizer with PBE0/6-31G(d,p) Intra and GDMA2.2(PBE0/6-31G(d,p)) + FIT |
| Energy model | 2 |
| Study_ID | 30 |
| Programs | Study_ID=10, DMACRYS (2.0.8RC1) |
| Location on S Drive | /CHEMISTRY_CPOSS\\CarbamazepineSeries\\Cyheptamide_PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE0/6-31G(d,p)) + FIT |
| Search Identifier | B |
| Scientist | Louise 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\\cyheptamide |
| Potential Description | DMA + FIT |
Figure . (Top) crystal energy landscape of Cyheptamide from Study_ID=10 (CrystalOptimizer). (Bottom left) crystal energy landscape of Cyheptamide from Study_ID=0 (MOLPAK). (Bottom right) relative energies by method of key structures.
Table . Crystallographic information for CSD entries for Cyheptamide. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| TEVSOD | P21/c | 1 | 5.6035 | 9.1716 | 23.579 | 90 | 96.752 | 90 | 1.31 | I |
| TEVSOD01 | P-1 | 4 | 5.6491 | 19.5639 | 22.0741 | 84.2178 | 88.4073 | 83.6001 | 1.307 | II |
| TEVSOD02 | Pbca | 1 | 9.0171 | 11.0071 | 23.9483 | 90 | 90 | 90 | 1.326 | III |
Table . Experimental information for CSD entries for Cyheptamide.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| TEVSOD | P21/c | 3.5 | 150 | 2007 | As supplied by Sigma-Aldrich1 |
| TEVSOD01 | P-1 | 4.2 | 100 | 2008 | Heating Form I to 458 K and then cooling to 100 K2 |
| TEVSOD02 | Pbca | 4.41 | 123 | 2016 | Sublimation onto dihydrocarbmazepine form II3 |
Form I (TEVSOD) is isostructural with dihydrocarbamazepine monoclinic form.
Form II (TEVSOD01) is isostructural with carbamazepine form I and cytenamide form II.
Form III (TEVSOD02) is isostructural with carbamazepine form V and dihydrocarbamazepine form II.
1. C. K. Leech, A. J. Florence, K. Shankland, N. Shankland and A. Johnston, Acta Crystallographica Section E - Structure Reports Online, 2007, 63, O205-O206.
2. A. J. Florence, K. Shankland, T. Gelbrich, M. B. Hursthouse, N. Shankland, A. Johnston, P. Fernandes and C. K. Leech, CrystEngComm, 2008, 10, 26-28.
3. V. K. Srirambhatla, R. Guo, S. L. Price and A. J. Florence, Chemical Communications, 2016, 52, 7384-7386.