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Information card for entry 2239431
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| Coordinates | 2239431.cif |
|---|---|
| Structure factors | 2239431.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>-(5-Benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(piperidin-1-yl)acetamide |
|---|---|
| Formula | C16 H20 N4 O S2 |
| Calculated formula | C16 H20 N4 O S2 |
| SMILES | O=C(Nc1nnc(s1)SCc1ccccc1)CN1CCCCC1 |
| Title of publication | <i>N</i>-(5-Benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(piperidin-1-yl)acetamide |
| Authors of publication | Ismailova, D. S.; Okmanov, R. Ya.; Ziyaev, A. A.; Shakhidoyatov, Kh. M.; Tashkhodjaev, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o241 |
| a | 17.429 ± 0.004 Å |
| b | 16.748 ± 0.003 Å |
| c | 5.839 ± 0.0012 Å |
| α | 90° |
| β | 95.48 ± 0.03° |
| γ | 90° |
| Cell volume | 1696.6 ± 0.6 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 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 | 0.1415 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1636 |
| Weighted residual factors for all reflections included in the refinement | 0.2166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239431.cif 2239431.hkl |
| 181313 | 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 2/23/94. |
2239431.cif 2239431.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. |
2239431.cif 2239431.hkl |
| 110714 | 2014-04-19 | cif/ hkl/ Adding structures of 2239431 via cif-deposit CGI script. |
2239431.cif 2239431.hkl |
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