Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018528
Preview
| Coordinates | 2018528.cif |
|---|---|
| Structure factors | 2018528.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 2-(2-fluorophenyl)-perhydroisoindole-1,3-dione |
|---|---|
| Chemical name | <i>cis</i>-2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione |
| Formula | C14 H14 F N O2 |
| Calculated formula | C14 H14 F N O2 |
| SMILES | Fc1c(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cccc1 |
| Title of publication | Cyclic imides and an open-chain amide carboxylic acid from the facile reaction of <i>cis</i>-cyclohexane-1,2-carboxylic anhydride with the isomeric monofluoroanilines |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o253 - o256 |
| a | 8.0316 ± 0.0004 Å |
| b | 8.1702 ± 0.0004 Å |
| c | 9.2085 ± 0.0005 Å |
| α | 98.595 ± 0.004° |
| β | 93.324 ± 0.004° |
| γ | 97.26 ± 0.004° |
| Cell volume | 590.86 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018528.cif 2018528.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018528.cif 2018528.hkl |
| 180854 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018528.cif 2018528.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018528.cif 2018528.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018528.cif 2018528.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018528.cif 2018528.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018528.cif 2018528.hkl |
| 63872 | 2012-08-10 | cif/ Adding structures of 2018528, 2018529, 2018530 via cif-deposit CGI script. |
2018528.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.