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Information card for entry 2019619
Preview
| Coordinates | 2019619.cif |
|---|---|
| Structure factors | 2019619.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-<i>N</i>-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide |
|---|---|
| Formula | C11 H13 N3 O2 S2 |
| Calculated formula | C11 H13 N3 O2 S2 |
| SMILES | S(=O)(=O)(/N=C1\SC(=NN1)CC)c1ccc(cc1)C |
| Title of publication | Distinguishing tautomerism in the crystal structure of (<i>Z</i>)-<i>N</i>-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and ^13^C solid-state NMR |
| Authors of publication | Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.; Van de Streek, Jacco |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| a | 8.53937 ± 0.00013 Å |
| b | 15.0206 ± 0.0002 Å |
| c | 21.396 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2744.39 ± 0.07 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.033 |
| Goodness-of-fit parameter for all reflections | 1.53 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019619.cif 2019619.hkl |
| 181866 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019619.cif 2019619.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019619.cif 2019619.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019619.cif 2019619.hkl |
| 120607 | 2014-07-20 | cif/ hkl/ Adding structures of 2019619 via cif-deposit CGI script. |
2019619.cif 2019619.hkl |
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