(Last updated April 2026)
Figure . The molecular diagram of beta Estradiol.
| REFCODE | PIPHOO |
|---|---|
| Formula | C18 H24 O2 |
| Common Name | beta-estradiol |
| IUPAC Systematic Name | 3-hydroxy-1,3,5(10)-estratriene-17beta-ol |
| Other Names | Estra-1,3,5(10)-triene-3,17beta-diol, DB00783 |
| CSD Refcodes | PIPHOO |
| Search Identifier | A |
| Scientist | Eric Stevenson |
| Date | 2017 |
| Publication | Stevenson, E. L.; Lancaster, R. W.; Buanz, A. B. M.; Price, L. S.; Tocher, D. A.; Price, S. L., CrystEngComm 2019, 21(13), 2154-2163. DOI: Open paper (10.1039/c8ce01874j) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | Flexible CrystalPrecictor (2.x), CrystalOptimizer, DMACRYS (2.2.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Estradiol\\CrystOpt |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
Figure . Crystal energy landscape of beta Estradiol from previous work.
Table . Crystallographic information for CSD entries for beta Estradiol. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| PIPHOO | P212121 | 2.0 | 6.41117 | 12.1972 | 37.9575 | 90.0 | 90.0 | 90.0 | 1.2190 | polymorph I |
Table . Experimental information for CSD entries for beta Estradiol.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| PIPHOO | P212121 | 3.84 | 150 K | 2019 | 10.1039/C8CE01874J |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.