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Information card for entry 2241629
Preview
| Coordinates | 2241629.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(2-Chlorophenylsulfonyl)-4-fluorobenzamide |
|---|---|
| Formula | C13 H9 Cl F N O3 S |
| Calculated formula | C13 H9 Cl F N O3 S |
| SMILES | S(=O)(=O)(NC(=O)c1ccc(F)cc1)c1ccccc1Cl |
| Title of publication | Crystal structures of three <i>N</i>-(arylsulfonyl)-4-fluorobenzamides |
| Authors of publication | Suchetan, P. A.; Naveen, S.; Lokanath, N. K.; Srivishnu, K. S.; Supriya, G. M.; Lakshmikantha, H. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 575 - 582 |
| a | 7.9009 ± 0.0002 Å |
| b | 9.0775 ± 0.0003 Å |
| c | 18.4216 ± 0.0005 Å |
| α | 90° |
| β | 99.801 ± 0.001° |
| γ | 90° |
| Cell volume | 1301.92 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241629.cif |
| 180671 | 2016-04-01 | cif/ Adding structures of 2241628, 2241629, 2241630 via cif-deposit CGI script. |
2241629.cif |
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.