(Last updated May 2026)
Figure . The molecular diagrams of Caffeine and Hydroxybenzoic Acids.
| REFCODE | XOBCAT |
|---|---|
| Formula | C8 H10 N4 O2 - C7 H6 O3 |
| Common Name | caffeine - salicylic acid |
| IUPAC Systematic Name | 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione - 2-hydroxybenzoic acid |
| Other Names | caffeine - 2-hydroxybenzoic acid |
| CSD Refcodes | XOBCAT |
| Search Identifier | A |
| Scientist | Matthew Habgood |
| Date | 2010 |
| Publication | Habgood M, Price SL 2010. Cryst Growth Des 10, 3263-3272. DOI: Open paper (10.1021/cg100405s) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPrecictor, DMACRYS (1.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\Caffeine_SalicylicAcid |
| Potential Description | DMA + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
| REFCODE | MOZCOU |
| Formula | C8 H10 N4 O2 - C7 H6 O3 |
| Common Name | caffeine - 3-hydroxybenzoic acid |
| IUPAC Systematic Name | 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione - 3-hydroxybenzoic acid |
| Other Names | |
| CSD Refcodes | MOZCOU |
| Search Identifier | A |
| Scientist | Matthew Habgood |
| Date | 2010 |
| Publication | Habgood M, Price SL 2010. Cryst Growth Des 10, 3263-3272. DOI: Open paper (10.1021/cg100405s) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPrecictor, DMACRYS (1.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\Caffeine_3HydroxyBenzoicAcid |
| Potential Description | DMA + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
| REFCODE | UCLMHC |
| Formula | C8 H10 N4 O2 - C7 H6 O3 |
| Common Name | caffeine - 4-hydroxybenzoic acid |
| IUPAC Systematic Name | 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione - 4-hydroxybenzoic acid |
| Other Names | |
| CSD Refcodes | MOZCUA & MOZDAH are 2-1 and 1-2 cocrystals |
| Search Identifier | A |
| Scientist | Matthew Habgood |
| Date | 2010 |
| Publication | Habgood M, Price SL 2010. Cryst Growth Des 10, 3263-3272. DOI: Open paper (10.1021/cg100405s) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPrecictor, DMACRYS (1.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\Caffeine_4HydroxyBenzoicAcid |
| Potential Description | DMA + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
| REFCODE | MOZDAH |
| Formula | C8 H10 N4 O2 - 2(C7 H6 O3) |
| Common Name | caffeine - bis 4-hydroxybenzoic acid |
| IUPAC Systematic Name | 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione - bis(4-hydroxybenzoic acid) |
| Other Names | |
| CSD Refcodes | MOZDAH |
| Search Identifier | A |
| Scientist | Matthew Habgood |
| Date | 2010 |
| Publication | Habgood M, Price SL 2010. Cryst Growth Des 10, 3263-3272. DOI: Open paper (10.1021/cg100405s) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPrecictor, DMACRYS (1.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\Caffeine_bis4HydroxyBenzoicAcid |
| Potential Description | DMA + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscape of Caffeine Hydroxybenzoic Acid cocrystals from previous work. Top left: Caffeine 2-hydroxybenzoic acid (salicylic acid). Top right: Caffeine 3-hydroxybenzoic acid. Bottom left: Caffeine 4-hydroxybenzoic acid. Bottom right: Caffeine 4-hydroxybenzoic acid 1:2 cocrystal.
Table . Crystallographic information for CSD entries for Caffeine Hydroxybenzoic Acid cocrystals. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| XOBCAT | P21/n | 1.0 | 14.728 | 6.99700 | 16.148 | 90.0 | 117.07400 | 90.0 | 1.4896 | None |
| XOBCAT01 | P21/c | 1.0 | 14.771 | 7.0212 | 16.209 | 90.0 | 117.194 | 90.0 | 1.4762 | None |
| MOZCOU | P21/c | 1.0 | 7.687 | 6.948 | 28.098 | 90.0 | 95.029 | 90.0 | 1.4765 | None |
| MOZCUA | P21/n | 1.0 | 9.938 | 16.537 | 14.7580 | 90.0 | 101.096 | 90.0 | 1.4693 | None |
| MOZDAH | P21/c | 1.0 | 7.421 | 22.494 | 12.939 | 90.0 | 92.242 | 90.0 | 1.4477 | None |
Table . Experimental information for CSD entries for Caffeine Hydroxybenzoic Acid cocrystals.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| XOBCAT | P21/n | 4.58 | at 173 K | 2008 | 10.1039/B801713C |
| XOBCAT01 | P21/c | 5.73 | at 173 K | 2009 | 10.1021/cg801178m |
| MOZCOU | P21/c | 6.36 | at 173 K | 2009 | 10.1021/cg801178m |
| MOZCUA | P21/n | 4.46 | at 173 K | 2009 | 10.1021/cg801178m |
| MOZDAH | P21/c | 9.24 | at 173 K | 2009 | 10.1021/cg801178m |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
OPoint and NPoint at the names of the rigid conformations of CAFFEINE. They relate to one methyl group having a hydrogen on the side of CO or N in the plane of the molecule. There is only one conformation of hydroxybenzoic acid, although there should probably be more.