(Last updated May 2026)
Figure . The molecular diagram of Coumarin.
| REFCODE | COUMAR |
|---|---|
| Formula | C9 H6 O2 |
| Common Name | Coumarin |
| IUPAC Systematic Name | Coumarin |
| Other Names | |
| CSD Refcodes | COUMAR11, COUMAR20, COUMAR15, COUMAR16, COUMAR18 |
| Search Identifier | A |
| Scientist | Ashley Hulme |
| Date | 2005 |
| 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\\coumarin |
| Potential Description | FIT |
| Intramolecular Description | Ab initio MP2 631G |
Figure . Crystal energy landscape of Coumarin from previous work.
Table . Crystallographic information for CSD entries for Coumarin. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| COUMAR01 | Pca21 | 1.0 | 15.5 | 5.664 | 7.915 | 90.0 | 90.0 | 90.0 | 1.3969 | Form I |
| COUMAR02 | Pca21 | 1.0 | 15.503 | 5.666 | 7.918 | 90.0 | 90.0 | 90.0 | 1.3956 | Form I |
| COUMAR10 | Pca21 | 1.0 | 15.4660 | 5.676 | 7.917 | 90.0 | 90.0 | 90.0 | 1.3967 | Form I |
| COUMAR11 | Pc21b | 1.0 | 5.60910 | 7.7343 | 15.478 | 90.0 | 90.0 | 90.0 | 1.4456 | Form I |
| COUMAR12 | Pca21 | 1.0 | 15.5023 | 5.663 | 7.91020 | 90.0 | 90.0 | 90.0 | 1.3978 | Form I |
| COUMAR13 | P21 | 1.0 | 3.97954 | 15.2907 | 5.8583 | 90.0 | 94.237000 | 90.0 | 1.3652 | Form II |
| COUMAR14 | P212121 | 2.0 | 16.7822 | 5.92141 | 13.8522 | 90.0 | 90.0 | 90.0 | 1.4103 | Form III |
| COUMAR15 | P212121 | 2.0 | 17.0617 | 6.03613 | 13.9083 | 90.0 | 90.0 | 90.0 | 1.3553 | Form III |
| COUMAR16 | P212121 | 3.0 | 24.2702 | 5.92061 | 14.1893 | 90.0 | 90.0 | 90.0 | 1.4282 | Form IV |
| COUMAR17 | P212121 | 3.0 | 24.7224 | 5.99422 | 14.3101 | 90.0 | 90.0 | 90.0 | 1.3732 | Form IV |
| COUMAR18 | P212121 | 1.0 | 4.86771 | 6.88178 | 20.8508 | 90.0 | 90.0 | 90.0 | 1.3897 | Form V |
| COUMAR19 | Pca21 | 1.0 | 15.5001 | 5.636 | 7.8224 | 90.0 | 90.0 | 90.0 | 1.4204 | Form I |
| COUMAR20 | P21 | 1.0 | 3.87010 | 15.2836 | 5.8211 | 90.0 | 93.608 | 90.0 | 1.4124 | Form II |
| COUMAR21 | Pca21 | 1.0 | 15.5258 | 5.66900 | 7.9119 | 90.0 | 90.0 | 90.0 | 1.3939 | Form I |
| COUMAR22 | Pca21 | 1.0 | 15.5205 | 5.663 | 7.91630 | 90.0 | 90.0 | 90.0 | 1.3951 | Form I |
| COUMAR23 | Pca21 | 1.0 | 15.4963 | 5.6173 | 7.7853 | 90.0 | 90.0 | 90.0 | 1.4323 | Form I |
Table . Experimental information for CSD entries for Coumarin.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| COUMAR01 | Pca21 | 10.4 | None | 1973 | None |
| COUMAR02 | Pca21 | 4.0 | None | 1976 | None |
| COUMAR10 | Pca21 | 4.8 | None | 1974 | 10.1107/S0567740874004791 |
| COUMAR11 | Pc21b | 2.43 | at 90.0 K | 2005 | 10.1021/jp046388s |
| COUMAR12 | Pca21 | 3.62 | at 295 K | 2005 | 10.1016/j.molstruc.2005.02.009 |
| COUMAR13 | P21 | 6.97 | 298 K | 2017 | synchrotron, powder, 10.1039/C7SC00168A |
| COUMAR14 | P212121 | 9.82 | 90 K | 2017 | powder, 10.1039/C7SC00168A |
| COUMAR15 | P212121 | 4.74 | 298 K | 2017 | powder, 10.1039/C7SC00168A |
| COUMAR16 | P212121 | 10.36 | 90 K | 2017 | synchrotron, powder, 10.1039/C7SC00168A |
| COUMAR17 | P212121 | 13.35 | 298 K | 2017 | synchrotron, powder, 10.1039/C7SC00168A |
| COUMAR18 | P212121 | 7.95 | 298 K | 2017 | powder, 10.1039/C7SC00168A |
| COUMAR19 | Pca21 | 3.26 | 200 K | 2021 | 10.1021/acs.joc.0c02011 |
| COUMAR20 | P21 | 3.429 | 160 K | 2021 | 10.1021/acs.chemmater.0c04560 |
| COUMAR21 | Pca21 | 6.890 | 303.2 K | 2021 | 10.1021/acs.chemmater.0c04560 |
| COUMAR22 | Pca21 | 5.229 | 293 K | 2021 | 10.1021/acs.chemmater.0c04560 |
| COUMAR23 | Pca21 | 2.840 | 150 K | 2024 | 10.1021/acs.jchemed.4c00797 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.