(Last updated March 2026)
Figure . The molecular diagram of amino pyrimidine and otolic acid.
| REFCODE | WICZUF |
|---|---|
| Formula | C13 H15 N3 O2 |
| Common Name | amino-pyrimidine otolic acid cocrystal |
| IUPAC Systematic Name | 4-methyl-pyrimidin-2-ylamine - 2-methylbenzoic acid cocrystal |
| Other Names | |
| CSD Refcodes | WICZUF |
| Search Identifier | A |
| Scientist | Panos Karamertzanis |
| Date | 2008 |
| Publication | Day GM, 2009. Acta Crystallogr , Sect B 65, 107-125. DOI: Open paper (10.1107/S0108768109004066) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\BlindTestXV\\btxvcc_molpak |
| Potential Description | MP2 6-31G(d,p) DMA(1.1)+ fit.pots |
| Intramolecular Description | MP2 6-31G(d,p) |
| Search Identifier | B |
| Scientist | Panos Karamertzanis |
| Date | 2008 |
| Publication | Day GM, 2009. Acta Crystallogr , Sect B 65, 107-125. DOI: Open paper (10.1107/S0108768109004066) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | Flexible CrystalPredictor (1), Dmaflex, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\BlindTestXV\\btxvcc_dmaflex |
| Potential Description | DMAflex GDMA2.1 + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscape of amino pyrimidine and otolic acid from previous work. Left: From MOLPAK (Energy Model A1). Right: From CrystalPredictor and DMAflex (Energy Model B1).
Table . Crystallographic information for CSD entries for amino pyrimidine and otolic acid. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| WICZUF | P21/n | 1.0 | 7.27950 | 13.6699 | 12.6695 | 90.0 | 96.646 | 90.0 | 1.3009 | None |
| WICZUF01 | P21/n | 1.0 | 7.271 | 13.5961 | 12.6804 | 90.0 | 97.069 | 90.0 | 1.3095 | None |
Table . Experimental information for CSD entries for amino pyrimidine and otolic acid.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| WICZUF | P21/n | 4.57 | 203 K | 2009 | 10.1107/S0108768109004066 |
| WICZUF01 | P21/n | 8.69 | 100 K | 2016 | None |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.