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Information card for entry 2239234
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| Coordinates | 2239234.cif |
|---|---|
| Structure factors | 2239234.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>tert</i>-Butyl 2-{[5-(4-cyanophenyl)pyridin-3-yl]sulfonyl}acetate |
|---|---|
| Formula | C18 H18 N2 O4 S |
| Calculated formula | C18 H18 N2 O4 S |
| SMILES | N#Cc1ccc(cc1)c1cncc(c1)S(=O)(=O)CC(=O)OC(C)(C)C |
| Title of publication | <i>tert</i>-Butyl 2-{[5-(4-cyanophenyl)pyridin-3-yl]sulfonyl}acetate |
| Authors of publication | Devarajegowda, H. C.; Palakshamurthy, B. S.; Manojkumar, K. E.; Sreenivasa, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o415 |
| a | 17.3871 ± 0.0007 Å |
| b | 12.5318 ± 0.0005 Å |
| c | 8.4297 ± 0.0003 Å |
| α | 90° |
| β | 99.103 ± 0.002° |
| γ | 90° |
| Cell volume | 1813.63 ± 0.12 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0478 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2239234.cif 2239234.hkl |
| 181892 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239234.cif 2239234.hkl |
| 181311 | 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 2/23/92. |
2239234.cif 2239234.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. |
2239234.cif 2239234.hkl |
| 108806 | 2014-04-03 | cif/ hkl/ Adding structures of 2239234 via cif-deposit CGI script. |
2239234.cif 2239234.hkl |
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Users of the data should acknowledge the original authors of the
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