(Last updated January 2026)
Figure . The molecular diagram of Diclofenac.
| REFCODE | SIKLIH |
|---|---|
| Formula | C14 H11 N1 O2 Cl2 |
| Common Name | Diclofenac |
| IUPAC Systematic Name | [2-(2,6-dichloroanilino)phenyl]acetic acid |
| Other Names | Cataflam, Voltaren |
| CSD Refcodes | SIKLIH04, SIKLIH09, SIKLIH10 |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2017 |
| Publication | No publication planned. |
| Energy model | 4 |
| Study_ID | 40 |
| Programs | DMACRYS (2.2.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\MagnaPharm\\Diclofenac\\PCM_BZa |
| Potential Description | BZ-averaged GDMA2.2(PCMdielectric3(PBE1PBE/6-31G(d,p))) + FIT |
| Intramolecular Description | PCM3(PBE1PBE/6-31G(d,p)) |
| Energy model | 3 |
| Study_ID | 30 |
| Programs | DMACRYS (2.2.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\MagnaPharm\\Diclofenac\\PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE1PBE/6-31G(d,p))) + FIT |
| Intramolecular Description | PCM3(PBE1PBE/6-31G(d,p)) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | CrystalOptimizer (2.4.5), DMACRYS (2.2.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\MagnaPharm\\Diclofenac\\CrystalOptimizer |
| Potential Description | CrystalOptimizer PBE1PBE/6-31G(d,p) intramolecular + GDMA2.2(PBE1PBE/6-31G(d,p)) DMA + FIT |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Flexible CrystalPredictor (2.x), DMACRYS (2.2.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\MagnaPharm\\Diclofenac\\CrystalPredictor |
| Potential Description | CrystalPredictor + DMACRYS with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
Figure . Crystal energy landscape of Diclofenac from Study_ID=40 from previous work.
Table . Crystallographic information for CSD entries for Diclofenac. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| SIKLIH | C2/c | 1.0 | 20.278 | 6.987 | 23.265 | 90.0 | 125.54 | 90.0 | 1.4667 | monoclinic C2/c polymorph |
| SIKLIH01 | C2/c | 1.0 | 20.263 | 7.005 | 20.111 | 90.0 | 109.578 | 90.0 | 1.4627 | monoclinic C2/c polymorph |
| SIKLIH02 | P21/c | 1.0 | 8.384 | 10.898 | 14.8220 | 90.0 | 92.76 | 90.0 | 1.4541 | monoclinic P21/c polymorph |
| SIKLIH03 | C2/c | 1.0 | 20.226 | 6.971 | 20.061 | 90.0 | 109.64 | 90.0 | 1.4767 | monoclinic C2/c polymorph |
| SIKLIH04 | Pcan | 1.0 | 7.08240 | 17.2565 | 23.6065 | 90.0 | 90.0 | 90.0 | 1.3635 | orthorhombic polymorph |
| SIKLIH05 | C2/c | 1.0 | 20.2906 | 6.99520 | 20.1137 | 90.0 | 109.66300 | 90.0 | 1.4633 | monoclinic C2/c polymorph |
| SIKLIH06 | C2/c | 1.0 | 20.2980 | 6.993 | 20.107 | 90.0 | 109.60000 | 90.0 | 1.4632 | monoclinic C2/c polymorph |
| SIKLIH07 | C2/c | 1.0 | 20.2370 | 6.977 | 20.071 | 90.0 | 109.67 | 90.0 | 1.4742 | monoclinic C2/c polymorph |
| SIKLIH08 | P21/c | 1.0 | 8.3809 | 10.881 | 14.835 | 90.0 | 92.764 | 90.0 | 1.4557 | monoclinic P21/c polymorph |
| SIKLIH09 | P21/c | 1.0 | 8.3229 | 10.7529 | 14.717 | 90.0 | 92.872 | 90.0 | 1.4953 | monoclinic P21/c polymorph |
| SIKLIH10 | C2/c | 1.0 | 20.0965 | 6.8944 | 19.8443 | 90.0 | 109.739 | 90.0 | 1.5201 | monoclinic C2/c polymorph |
| SIKLIH12 | C2/c | 1.0 | 20.2338 | 6.9908 | 20.0551 | 90.0 | 109.53700 | 90.0 | 1.4715 | monoclinic C2/c polymorph |
Table . Experimental information for CSD entries for Diclofenac.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| SIKLIH | C2/c | 3.300 | None | 1990 | 10.1021/jm00171a008 |
| SIKLIH01 | C2/c | 5.17 | None | 1993 | 10.1016/S0277-5387(00)84327-2 |
| SIKLIH02 | P21/c | 3.97 | None | 1997 | 10.1107/S0108270197002126 |
| SIKLIH03 | C2/c | 3.74 | None | 1997 | 10.1107/S0108270197002126 |
| SIKLIH04 | Pcan | 13.6 | at 293 K | 2001 | 10.2116/analsci.17.1465 |
| SIKLIH05 | C2/c | 3.38 | at 293 K | 2004 | 10.1107/S0021889804002353 |
| SIKLIH06 | C2/c | 5.96 | at 293 K | 2004 | 10.1107/S0021889804002353 |
| SIKLIH07 | C2/c | 2.82 | at 298 K | 2007 | 10.1002/jps.20936 |
| SIKLIH08 | P21/c | 3.54 | at 298 K | 2007 | 10.1002/jps.20936 |
| SIKLIH09 | P21/c | 5.020 | at 99 K | 2011 | 10.1021/ac2001934 |
| SIKLIH10 | C2/c | 3.030 | at 98 K | 2011 | 10.1021/ac2001934 |
| SIKLIH12 | C2/c | 4.5 | 293 K | 2021 | 10.1016/j.chemphys.2021.111119 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.