(Last updated March 2026)
Figure . The molecular diagram of Eli-Lilly LY2806920.
| REFCODE | FOCWOL |
|---|---|
| Formula | C16 H21 N3 O3 |
| Common Name | LY2806920 |
| IUPAC Systematic Name | 3-[4-(1,2-benzisoxazol-3-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid |
| Other Names | Eli-Lilly III, 5HT2a Antagonist |
| CSD Refcodes | FOCWOL |
| 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\\LY2806920\\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\\LY2806920\\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\\LY2806920\\DMAflex-Quick |
| Potential Description | Dmaflex-Quick, rotated charge densities from PBE0/6-31G(d,p) + FIT |
| Intramolecular Description | B3LYP/6-31G(d,p) |
| REFCODE | HEBZAS |
| Formula | (C16 H22 N3 O3)+ Cl- |
| Common Name | LY2806920 HCl |
| IUPAC Systematic Name | 3-[4-(1,2-benzisoxazol-3-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid hydrochloride |
| Other Names | Eli-Lilly III, 5HT2a Antagonist |
| CSD Refcodes | HEBZAS, HEBZAS01 |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2013 |
| Publication | Braun DE, Lingireddy SR, Beidelschies MD, Guo R, Muller P, Price SL, Reutzel-Edens SM, Crystal Growth & Design 2017, 17 (10), 5349-5365 DOI: Open paper (10.1021/acs.cgd.7b00842) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | Flexible CrystalPredictor (1), DMAflex-Quick, CrystalOptimizer, DMACRYS (2.0.8RC1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\LY2806920\\ELLSPA_CO |
| Potential Description | CrystalOptimizer with PBE0/6-31G(d,p) Intra and GDMA2.2(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | GDMA2.2(PBE0/6-31G(d,p)) |
Figure . Crystal energy landscape of Eli-Lilly LY2806920 from previous work. Left: Free base with PCM model (Energy model A3). Right: Hydrochloride salt (Energy model A1).
Table . Crystallographic information for CSD entries for Eli-Lilly LY2806920. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| FOCWOL | P21/n | 1.0 | 14.0905 | 6.2506 | 17.017 | 90.0 | 91.321 | 90.0 | 1.3447 | None |
| HEBZAS | P21/c | 1.0 | 9.49350 | 7.28550 | 24.0201 | 90.0 | 94.227700 | 90.0 | 1.3623 | Form I |
| HEBZAS01 | P21/c | 1.0 | 19.4919 | 6.51644 | 13.2350 | 90.0 | 91.404000 | 90.0 | 1.3430 | Form II |
Table . Experimental information for CSD entries for Eli-Lilly LY2806920.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| FOCWOL | P21/n | 4.020 | at 100 K | 2014 | 10.1021/cg500185h |
| HEBZAS | P21/c | 2.84 | 100 K | 2017 | 10.1021/acs.cgd.7b00842 |
| HEBZAS01 | P21/c | 1.28 | 298 K | 2017 | 10.1021/acs.cgd.7b00842 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.