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Information card for entry 2021040
Preview
| Coordinates | 2021040.cif |
|---|---|
| Structure factors | 2021040.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 5-Chloroisatoic anhydride |
|---|---|
| Chemical name | 6-Chloro-2,4-dihydro-1<i>H</i>-3,1-benzoxazine-2,4-dione |
| Formula | C8 H4 Cl N O3 |
| Calculated formula | C8 H4 Cl N O3 |
| SMILES | Clc1cc2C(=O)OC(=O)Nc2cc1 |
| Title of publication | The role of different nonspecific interactions and halogen contacts in the crystal structure organization of 5-chloroisatoic anhydride |
| Authors of publication | Pogoda, Dorota; Matera-Witkiewicz, Agnieszka; Listowski, Marcin; Janczak, Jan; Videnova-Adrabinska, Veneta |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| a | 24.3852 ± 0.0012 Å |
| b | 6.0502 ± 0.0004 Å |
| c | 5.1 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 752.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections included in the refinement | 0.0651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021040.cif 2021040.hkl |
| 206688 | 2018-02-28 | cif/ hkl/ Adding structures of 2021040 via cif-deposit CGI script. |
2021040.cif 2021040.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.