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Information card for entry 2238476
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| Coordinates | 2238476.cif |
|---|---|
| Structure factors | 2238476.hkl |
| Original IUCr paper | HTML |
| Common name | arylpyrazoles |
|---|---|
| Chemical name | Ethyl 5-amino-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazole-4-carboxylate |
| Formula | C13 H15 N3 O4 S |
| Calculated formula | C13 H15 N3 O4 S |
| SMILES | CCOC(=O)c1cnn(c1N)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Ethyl 5-amino-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazole-4-carboxylate |
| Authors of publication | Elgazwy, Abdel-Sattar S. Hamad; Nassar, Ibrahim F.; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1376 |
| a | 6.27869 ± 0.00007 Å |
| b | 15.43607 ± 0.00012 Å |
| c | 15.27141 ± 0.00013 Å |
| α | 90° |
| β | 96.2633 ± 0.0009° |
| γ | 90° |
| Cell volume | 1471.24 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0272 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 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 2/23/84. |
2238476.cif 2238476.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2238476.cif 2238476.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238476.cif 2238476.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238476.cif 2238476.hkl |
| 88597 | 2013-10-02 | cif/ Adding structures of 2238476 via cif-deposit CGI script. |
2238476.cif |
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Users of the data should acknowledge the original authors of the
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