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Information card for entry 2237298
Preview
| Coordinates | 2237298.cif |
|---|---|
| Structure factors | 2237298.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 2-bromo-3-(4-chlorobenzenesulfonamido)benzoate |
|---|---|
| Formula | C14 H11 Br Cl N O4 S |
| Calculated formula | C14 H11 Br Cl N O4 S |
| SMILES | COC(=O)c1cccc(c1Br)NS(=O)(=O)c1ccc(cc1)Cl |
| Title of publication | Methyl 2-bromo-3-(4-chlorobenzenesulfonamido)benzoate |
| Authors of publication | Ghafoor, Ahmad Z.; Chang, Brian; King, Christopher L.; Butcher, Ray J.; Kulkarni, Amol A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o311 |
| a | 7.9206 ± 0.0002 Å |
| b | 9.46 ± 0.0003 Å |
| c | 20.0915 ± 0.0006 Å |
| α | 90° |
| β | 94.505 ± 0.003° |
| γ | 90° |
| Cell volume | 1500.78 ± 0.08 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0359 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54184 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. |
2237298.cif 2237298.hkl |
| 181294 | 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 2/23/72. |
2237298.cif 2237298.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. |
2237298.cif 2237298.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. | 2237298.cif 2237298.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237298.cif 2237298.hkl |
| 75298 | 2013-03-09 | cif/ Adding structures of 2237298 via cif-deposit CGI script. |
2237298.cif |
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Users of the data should acknowledge the original authors of the
structural data.