(Last updated February 2026)
Figure . The molecular diagram of Adenine.
| REFCODE | KOBFUD |
|---|---|
| Formula | C5 H5 N5 |
| Common Name | Adenine |
| IUPAC Systematic Name | 9H-Purin-6-ylamine |
| Other Names | Adenine; Vitamin B6; 6-aminopurine |
| CSD Refcodes | KOBFUD, KOBFUD01 |
| Search Identifier | A |
| Scientist | Tom Lewis |
| Date | 2004 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | Molpak, DMAREL (3.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\adenine |
| Potential Description | DMA + FIT |
| Intramolecular Description | Ab initio optimised |
| Search Identifier | B |
| Scientist | Louise Price |
| Date | 2013 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | CrystalPredictor, DMACRYS (2.0.8RC1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\adenine |
| Potential Description | CrystalPredictor with GDMA2.2(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscape of Adenine from previous work. Left: Energy Model A1. Right: Energy Model B1.
Table . Crystallographic information for CSD entries for Adenine. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| KOBFUD | P21/c | 2.0 | 7.891 | 22.242 | 7.448 | 90.0 | 113.193 | 90.0 | 1.4939 | Form I |
| KOBFUD01 | Fdd2 | 1.0 | 8.49635 | 22.2821 | 12.7348 | 90.0 | 90.0 | 90.0 | 1.4891 | Form II |
Table . Experimental information for CSD entries for Adenine.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| KOBFUD | P21/c | 8.53 | at 292 K | 2008 | 10.1021/cg700743w |
| KOBFUD01 | Fdd2 | 6.8 | 293 K | 2016 | 10.1021/acs.cgd.6b00243 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
The .res files generated in search A1 with for the planar conformation had the SYMM cards for the Pnnm or Cmca spacegroups (depending on LATT). The only ones that were correct were the symmetry reduced structures. The SYMM lines have been corrected according to https://www.chem.ucl.ac.uk/cposs/computational/spacegroups.html The original .res files are also stored on the S: drive in "incorrect_res"
No intramolecular energy penalty is available for Search A.