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Information card for entry 2239076
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| Coordinates | 2239076.cif |
|---|---|
| Structure factors | 2239076.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Chloro-<i>N</i>-(4-methoxybenzoyl)benzenesulfonamide |
|---|---|
| Formula | C14 H12 Cl N O4 S |
| Calculated formula | C14 H12 Cl N O4 S |
| SMILES | COc1ccc(cc1)C(=O)NS(=O)(=O)c1ccccc1Cl |
| Title of publication | 2-Chloro-<i>N</i>-(4-methoxybenzoyl)benzenesulfonamide |
| Authors of publication | Sreenivasa, S.; Palakshamurthy, B. S.; Pampa, K. J.; Lokanath, N. K.; Suchetan, P. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o199 |
| a | 14.5293 ± 0.0019 Å |
| b | 10.6225 ± 0.0014 Å |
| c | 9.6918 ± 0.0014 Å |
| α | 90° |
| β | 92.695 ± 0.005° |
| γ | 90° |
| Cell volume | 1494.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0646 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1612 |
| Weighted residual factors for all reflections included in the refinement | 0.1626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239076.cif 2239076.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239076.cif 2239076.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239076.cif 2239076.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239076.cif 2239076.hkl |
| 104956 | 2014-03-11 | cif/ hkl/ Adding structures of 2239076 via cif-deposit CGI script. |
2239076.cif 2239076.hkl |
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