(Last updated February 2026)
Figure . The molecular diagram of 7-fluoroisatin.
| REFCODE | NIZVAU |
|---|---|
| Formula | C8 H4 N1 O2 F1 |
| Common Name | 7-Fluoroisatin |
| IUPAC Systematic Name | 7-Fluoroindoline-2,3-dione |
| Other Names | |
| CSD Refcodes | NIZVAU, NIZVAU01, NIZVAU02 |
| Search Identifier | A |
| Scientist | Sharmarke Mohamed (Weijia Zhu) |
| Date | 2008 |
| Publication | Mohamed S, Barnett SA, Tocher DA, Shankland K, Leech CK, Price SL 2008. CrystEngComm 10, 399-404. DOI: Open paper (10.1039/B714566G) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\7-fluoroisatin |
| Potential Description | DMA + FIT + Williams F parameters |
| Intramolecular Description | MP2/augg-cc-pvdz |
Figure . Crystal energy landscape of 7-fluoroisatin from previous work.
Table . Crystallographic information for CSD entries for 7-fluoroisatin. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| NIZVAU | P21/c | 1.0 | 3.79560 | 11.9933 | 14.9907 | 90.0 | 90.631 | 90.0 | 1.6072 | Form I |
| NIZVAU01 | P-1 | 2.0 | 8.12070 | 8.23510 | 12.394 | 70.87 | 85.834 | 61.023 | 1.6097 | Form II |
| NIZVAU02 | P21/a | 2.0 | 7.1988 | 12.7677 | 14.9468 | 90.0 | 91.702 | 90.0 | 1.5973 | Form III |
Table . Experimental information for CSD entries for 7-fluoroisatin.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| NIZVAU | P21/c | 3.04 | at 123 K | 2008 | From most solvents1 |
| NIZVAU01 | P-1 | 3.4 | at 123 K | 2008 | From tetrahydrofuran and 2-propanol1 |
| NIZVAU02 | P21/a | 7.87 | at 123 K | 2008 | From ethanol1 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
(1) Mohamed, S.; Barnett, S. A.; Tocher, D. A.; Shankland, K.; Leech, C. K.; Price, S. L. Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening. CrystEngComm 2008, 10, 399-404.