(Last updated January 2026)
Figure . The molecular diagram of Chalcone.
| REFCODE | BZYACO |
|---|---|
| Formula | C15 H12 O1 |
| Common Name | Chalcone |
| IUPAC Systematic Name | (2E)-1,3-diphenylprop-2-en-1-one |
| Other Names | Benzylidene acetophenone |
| CSD Refcodes | BZYACO, BZYACO03 |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2018 |
| Publication | Price LS, Price SL 2022 Cryst Growth Des 22, 1801-1816 DOI: Open paper (10.1021/acs.cgd.1c01381) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | flexible CrystalPredictor (2.2), CrystalOptimizer (2.4.7), DMACRYS (2.3.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\MagnaPharm\\Chalcones\\CrystalOptimizer |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscape of Chalcone from previous work.
Table . Crystallographic information for CSD entries for Chalcone. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| BZYACO | Pbc21 | 1 | 12.747 | 11.553 | 7.689 | 90 | 90 | 90 | 1.222 | Pbc21 |
| BZYACO01 | Pbcn | 1 | 10.9 | 11.9 | 17.93 | 90 | 90 | 90 | 1.19 | Pbcn |
| BZYACO02 | Pca21 | 1 | 11.553 | 12.769 | 7.689 | 90 | 90 | 90 | 1.22 | Pca21 |
| BZYACO03 | Pbcn | 1 | 10.9322 | 11.86 | 17.996 | 90 | 90 | 90 | 1.186 | Pbcn |
| BZYACO04 | Pbcn | 1 | 10.982 | 11.919 | 18.029 | 90 | 90 | 90 | 1.172 | Pbcn |
Table . Experimental information for CSD entries for Chalcone.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| BZYACO | Pbc21 | 5.5 | 295 | 1970 | Grown from slowly cooled ethanol solutions1 |
| BZYACO01 | Pbcn | 11 | 295 | 1973 | Slow evaporation from ether solution2 |
| BZYACO02 | Pca21 | 0 | 295 | 1994 | Synthesis intermediate3 |
| BZYACO03 | Pbcn | 6.25 | 292 | 2006 | Recrystallized from 2-propanol, 88:12 disorder of oxygen atom4 |
| BZYACO04 | Pbcn | 7.19 | 296 | 2012 | Private comminication |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
1. D. Rabinovich, Journal of the Chemical Society B: Physical Organic, 1970, 11-16.
2. K. Ohkura, S. Kashino and M. Haisa, Bulletin of the Chemical Society of Japan, 1973, 46, 627-628.
3. H. Arai, Y. Higashigaki, M. Gotoh and S. Yano, Japanese Journal of Applied Physics, 1994, 33, 5755-5758.
4. M. H. Wu, X. H. Yang, W. D. Zou, W. J. Liu and C. Li, Zeitschrift Fur Kristallographie-New Crystal Structures, 2006, 221, 323-324.