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Information card for entry 2238365
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| Coordinates | 2238365.cif |
|---|---|
| Structure factors | 2238365.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[1-(2-Hydroxy-4-methoxyphenyl)ethylidene]-<i>N</i>-methylhydrazinecarbothioamide |
|---|---|
| Formula | C11 H15 N3 O2 S |
| Calculated formula | C11 H15 N3 O2 S |
| SMILES | CNC(=S)N/N=C(/c1ccc(cc1O)OC)C |
| Title of publication | 2-[1-(2-Hydroxy-4-methoxyphenyl)ethylidene]-<i>N</i>-methylhydrazinecarbothioamide |
| Authors of publication | Anderson, Brian J.; Freedman, Michael B.; Millikan, Sean P.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1315 |
| a | 10.9881 ± 0.0008 Å |
| b | 9.1468 ± 0.0006 Å |
| c | 12.5575 ± 0.0009 Å |
| α | 90° |
| β | 109.4 ± 0.008° |
| γ | 90° |
| Cell volume | 1190.44 ± 0.16 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0899 |
| Residual factor for significantly intense reflections | 0.0755 |
| Weighted residual factors for significantly intense reflections | 0.2205 |
| Weighted residual factors for all reflections included in the refinement | 0.2305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (current) | 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 2/23/83. |
2238365.cif 2238365.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. |
2238365.cif 2238365.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238365.cif 2238365.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238365.cif 2238365.hkl |
| 88207 | 2013-09-04 | cif/ Adding structures of 2238365 via cif-deposit CGI script. |
2238365.cif |
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Users of the data should acknowledge the original authors of the
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