(Last updated February 2026)
Figure . The molecular diagram of the Alditols.
| REFCODE | DMANTL |
|---|---|
| Formula | C6 H14 O6 |
| Common Name | Mannitol |
| IUPAC Systematic Name | (2R,3R,4R,5R)-hexan-1,2,3,4,5,6-hexol |
| Other Names | |
| CSD Refcodes | DLMANT, DMANTL08, DMANTL09, DMANTL10 |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2015 |
| Publication | No publication planned |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\alditols\\ConOptSearches_FIT\\mannitol |
| Potential Description | MOLPAK + DMA(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| REFCODE | GLUCIT |
| Formula | C6 H14 O6 |
| Common Name | Sorbitol |
| IUPAC Systematic Name | (2S,3R,4R,5R)-hexan-1,2,3,4,5,6-hexol |
| Other Names | Glucitol |
| CSD Refcodes | GLUCIT04, GLUCIT02, GLUCIT03 |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2015 |
| Publication | No publication planned |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\alditols\\ConOptSearches_FIT\\sorbitol |
| Potential Description | MOLPAK + DMA(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
Figure . Crystal energy landscape of the Alditols from previous work. Left: mannitol. Right: sorbitol.
Table . Crystallographic information for CSD entries for the Alditols. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| DLMANT | Pna21 | 1.0 | 9.048 | 4.87 | 18.262 | 90.0 | 90.0 | 90.0 | 1.5036 | Racemic |
| DMANTL | P212121 | 1.0 | 8.672 | 16.875 | 5.56000 | 90.0 | 90.0 | 90.0 | 1.4871 | beta polymorph |
| DMANTL01 | P212121 | 1.0 | 8.942 | 18.7980 | 4.893 | 90.0 | 90.0 | 90.0 | 1.4711 | Kappa polymorph |
| DMANTL07 | P212121 | 1.0 | 8.694 | 16.902 | 5.549 | 90.0 | 90.0 | 90.0 | 1.4839 | beta polymorph |
| DMANTL08 | P212121 | 1.0 | 4.8653 | 8.873 | 18.739 | 90.0 | 90.0 | 90.0 | 1.4957 | alpha polymorph |
| DMANTL09 | P212121 | 1.0 | 5.5381 | 8.58 | 16.795 | 90.0 | 90.0 | 90.0 | 1.5162 | beta polymorph |
| DMANTL10 | P21 | 1.0 | 4.899 | 18.268 | 5.043 | 90.0 | 118.39000 | 90.0 | 1.5237 | delta polymorph |
| DMANTL11 | P212121 | 1.0 | 8.679 | 16.8962 | 5.54972 | 90.0 | 90.0 | 90.0 | 1.4868 | beta polymorph |
| DMANTL12 | P21 | 1.0 | 5.08941 | 18.2504 | 4.91702 | 90.0 | 118.303 | 90.0 | 1.5045 | delta polymorph |
| DMANTL14 | P21 | 1.0 | 4.9089 | 18.2086 | 5.08090 | 90.0 | 118.35900 | 90.0 | 1.5138 | delta polymorph |
| DMANTL15 | P212121 | 1.0 | 5.52950 | 8.56590 | 16.7722 | 90.0 | 90.0 | 90.0 | 1.5231 | beta polymorph |
| DMANTL16 | P212121 | 1.0 | 5.52830 | 8.5512 | 16.7568 | 90.0 | 90.0 | 90.0 | 1.5274 | beta polymorph |
| DMANTL17 | P212121 | 1.0 | 5.5233 | 8.5832 | 16.7912 | 90.0 | 90.0 | 90.0 | 1.5200 | beta polymorph |
| DMANTL18 | P212121 | 1.0 | 5.5513 | 8.602 | 16.8454 | 90.0 | 90.0 | 90.0 | 1.5042 | beta polymorph |
| DMANTL19 | P212121 | 1.0 | 5.5553 | 8.6534 | 16.8527 | 90.0 | 90.0 | 90.0 | 1.4935 | beta polymorph |
| DMANTL20 | P212121 | 1.0 | 5.533 | 8.6173 | 16.8575 | 90.0 | 90.0 | 90.0 | 1.5054 | beta polymorph |
| DMANTL21 | P212121 | 1.0 | 5.509 | 8.66110 | 16.789 | 90.0 | 90.0 | 90.0 | 1.5104 | beta polymorph |
| DMANTL22 | P212121 | 1.0 | 5.5387 | 8.65800 | 16.8284 | 90.0 | 90.0 | 90.0 | 1.4994 | beta polymorph |
| DMANTL23 | P212121 | 1.0 | 5.54620 | 8.5929 | 16.8341 | 90.0 | 90.0 | 90.0 | 1.5082 | beta polymorph |
| DMANTL24 | P212121 | 1.0 | 5.5624 | 8.6929 | 16.9222 | 90.0 | 90.0 | 90.0 | 1.4787 | beta polymorph |
| DMANTL25 | P212121 | 1.0 | 5.5347 | 8.5755 | 16.7801 | 90.0 | 90.0 | 90.0 | 1.5192 | beta polymorph |
| DMANTL26 | P212121 | 1.0 | 4.95 | 9.06 | 19.27 | 90.0 | 90.0 | 90.0 | 1.4001 | Kappa polymorph |
| GLUCIT | P212121 | 1.0 | 8.677 | 9.311 | 9.727 | 90.0 | 90.0 | 90.0 | 1.5397 | alpha polymorph |
| GLUCIT01 | P212121 | 1.0 | 8.677 | 9.311 | 9.727 | 90.0 | 90.0 | 90.0 | 1.5397 | alpha polymorph |
| GLUCIT02 | P21 | 2.0 | 4.7907 | 9.4884 | 17.7307 | 90.0 | 94.446 | 90.0 | 1.5058 | epsilon polymorph |
| GLUCIT03 | P21212 | 3.0 | 24.3012 | 20.5726 | 4.86719 | 90.0 | 90.0 | 90.0 | 1.4918 | gamma polymorph |
| GLUCIT04 | P212121 | 1.0 | 8.6164 | 9.28460 | 9.669 | 90.0 | 90.0 | 90.0 | 1.5642 | alpha polymorph |
Table . Experimental information for CSD entries for the Alditols.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| DLMANT | Pna21 | 3.0 | at -150 deg.C | 1977 | 10.1107/S0567740877011777 |
| DMANTL | P212121 | 18.0 | 295 K | 1968 | 10.1107/S0567740868002530 |
| DMANTL01 | P212121 | 4.9 | None | 1968 | 10.1107/S0567740868004462 |
| DMANTL07 | P212121 | 2.760 | None | 1997 | 10.1524/zkri.1997.212.4.283 |
| DMANTL08 | P212121 | 5.4 | at 100 K | 2003 | 10.1107/S0108270103018961 |
| DMANTL09 | P212121 | 3.6 | at 100 K | 2003 | 10.1107/S0108270103018961 |
| DMANTL10 | P21 | 3.1 | at 100 K | 2003 | 10.1107/S0108270103018961 |
| DMANTL11 | P212121 | 6.8 | None | 2003 | 10.1154/1.1582460 |
| DMANTL12 | P21 | 5.24 | None | 2003 | 10.1154/1.1582460 |
| DMANTL14 | P21 | 3.9 | at 293 K | 2012 | None |
| DMANTL15 | P212121 | 2.26 | 99.9 K | 2019 | None |
| DMANTL16 | P212121 | 3.42 | 125 K | 2019 | None |
| DMANTL17 | P212121 | 3.37 | 150 K | 2019 | None |
| DMANTL18 | P212121 | 3.94 | 200 K | 2019 | None |
| DMANTL19 | P212121 | 3.690 | 225 K | 2019 | None |
| DMANTL20 | P212121 | 4.17 | 250 K | 2019 | None |
| DMANTL21 | P212121 | 4.43 | 274.9 K | 2019 | None |
| DMANTL22 | P212121 | 3.599 | 294.5 K | 2019 | None |
| DMANTL23 | P212121 | 3.35 | 175 K | 2019 | None |
| DMANTL24 | P212121 | 3.55 | 300 K | 2019 | None |
| DMANTL25 | P212121 | 2.53 | 100 K | 2022 | 10.1016/j.xcrp.2021.100723 |
| DMANTL26 | P212121 | 12.65 | 80 K | 2024 | 10.1021/acscentsci.3c01365 |
| GLUCIT | P212121 | 3.2 | None | 1971 | 10.1107/S0567740871005934 |
| GLUCIT01 | P212121 | 6.600 | None | 1971 | 10.1107/S0567740871005934 |
| GLUCIT02 | P21 | 5.0 | at 100 K | 1998 | 10.1016/S0008-6215(98)00243-2 |
| GLUCIT03 | P21212 | 3.77 | at 295 K | 2004 | 10.1107/S0021889804016206 |
| GLUCIT04 | P212121 | 2.63 | 95 K | 2017 | 10.1021/acs.jpca.7b04313 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
The conformations used in the searches were partially optimized from the experimentally observed conformations, with constrained C-C-O-H angles. They are far higher in energy that the best located conformation. A full search with no experimental input was not possible with tools at the time.
The gamma polymorph of sorbitol is Z’=3. The hydrogen atoms were “placed in idealized position”. Unfortunately, these positions were a little incorrect, and hydrogen bond donors did not point to acceptors. Minimizing the structure with DMACRYS caused it to go somewhere else. Louise tried placing hydrogens in better positions, and the structure stayed better and was far lower energy, but this was guessing and not real. Therefore, the structure was disregarded entirely.