(Last updated March 2026)
Figure . The molecular diagram of Eli-Lilly LY2624803.
| REFCODE | FOCWUR |
|---|---|
| Formula | C22 H25 N3 O3 |
| Common Name | Eli-Lilly VII, LY2624803, Hypnion HY10275 |
| IUPAC Systematic Name | 3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropionic acid |
| Other Names | |
| CSD Refcodes | FOCWUR, FOCWUR01 |
| Search Identifier | A |
| Scientist | Doris Braun |
| Date | 2012 |
| Publication | Braun DE, McMahon JA, Koztecki LH, Price SL, Reutzel-Edens SM, Crystal Growth & Design 2014, 14 (4), 2056-2072 DOI: Open paper (10.1021/cg500185h) |
| Energy model | 3 |
| Study_ID | 30 |
| Programs | Study_ID=11, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\LY2624803\\PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 2 |
| Study_ID | 11 |
| Programs | Study_ID=10, CrystalOptimizer, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\LY2624803\\CrystOpt |
| Potential Description | CrystalOptimizer with PBE0/6-31G(d,p) intramolecular energy, DMA(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | Flexible CrystalPredictor (1), DMAflex-Quick, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\LY2624803\\DMAflex-Quick |
| Potential Description | Dmaflex-Quick, rotated charge densities from PBE0/6-31G(d,p) + FIT |
| Intramolecular Description | B3LYP/6-31G(d,p) |
Figure . Crystal energy landscape of Eli-Lilly LY2624803 from previous work. Energy model A3.
Table . Crystallographic information for CSD entries for Eli-Lilly LY2624803. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| FOCWUR | P-1 | 1.0 | 9.397 | 10.8925 | 11.0095 | 65.728 | 67.321 | 77.584 | 1.3325 | form I |
| FOCWUR01 | P-1 | 1.0 | 9.27540 | 10.0504 | 11.858 | 106.01 | 108.236 | 99.895 | 1.3018 | form II |
Table . Experimental information for CSD entries for Eli-Lilly LY2624803.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| FOCWUR | P-1 | 4.38 | at 100 K | 2014 | 10.1021/cg500185h |
| FOCWUR01 | P-1 | 3.92 | at 100 K | 2014 | 10.1021/cg500185h |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.