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Information card for entry 2239617
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| Coordinates | 2239617.cif |
|---|---|
| Structure factors | 2239617.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-Ethyl-2-[1-(2-hydroxy-4-methylphenyl)ethylidene]hydrazinecarbothioamide |
|---|---|
| Formula | C12 H17 N3 O S |
| Calculated formula | C12 H17 N3 O S |
| SMILES | CCNC(=S)N/N=C(/c1ccc(cc1O)C)C |
| Title of publication | <i>N</i>-Ethyl-2-[1-(2-hydroxy-4-methylphenyl)ethylidene]hydrazinecarbothioamide |
| Authors of publication | Anderson, Brian J.; Hall, Jeffrey R.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o735 |
| a | 7.4253 ± 0.0004 Å |
| b | 8.7713 ± 0.0004 Å |
| c | 20.7093 ± 0.0011 Å |
| α | 96.238 ± 0.004° |
| β | 94.4 ± 0.005° |
| γ | 100.177 ± 0.004° |
| Cell volume | 1313.35 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1049 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1809 |
| Weighted residual factors for all reflections included in the refinement | 0.2044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239617.cif 2239617.hkl |
| 181315 | 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 2/23/96. |
2239617.cif 2239617.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. |
2239617.cif 2239617.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239617.cif 2239617.hkl |
| 115034 | 2014-06-02 | cif/ hkl/ Adding structures of 2239617 via cif-deposit CGI script. |
2239617.cif 2239617.hkl |
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Users of the data should acknowledge the original authors of the
structural data.