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Information card for entry 2241175
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| Coordinates | 2241175.cif |
|---|---|
| Structure factors | 2241175.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Hydroxy-5-methoxyphenyl)ethanone 4,4-dimethylthiosemicarbazone |
|---|---|
| Formula | C12 H17 N3 O2 S |
| Calculated formula | C12 H17 N3 O2 S |
| SMILES | S=C(N(C)C)N/N=C(/c1c(O)ccc(OC)c1)C |
| Title of publication | The crystal structure of 1-(2-hydroxy-5-methoxyphenyl)ethanone 4,4-dimethylthiosemicarbazone |
| Authors of publication | Anderson, Brian J.; Freedman, Michael B.; Smolenski, Victoria A.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o811 - o812 |
| a | 15.7097 ± 0.0012 Å |
| b | 7.83 ± 0.0005 Å |
| c | 21.2351 ± 0.0019 Å |
| α | 90° |
| β | 92.635 ± 0.008° |
| γ | 90° |
| Cell volume | 2609.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1127 |
| Residual factor for significantly intense reflections | 0.0782 |
| Weighted residual factors for significantly intense reflections | 0.1956 |
| Weighted residual factors for all reflections included in the refinement | 0.2237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241175.cif 2241175.hkl |
| 159557 | 2015-10-03 | cif/ hkl/ Adding structures of 2241175 via cif-deposit CGI script. |
2241175.cif 2241175.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.