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Information card for entry 2237214
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| Coordinates | 2237214.cif |
|---|---|
| Structure factors | 2237214.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-[1-(2-Hydroxy-6-methoxyphenyl)ethylidene]-<i>N</i>- methylhydrazinecarbothioamide acetonitrile monosolvate |
|---|---|
| Formula | C13 H18 N4 O2 S |
| Calculated formula | C13 H18 N4 O2 S |
| SMILES | S=C(NC)N/N=C(c1c(O)cccc1OC)/C.N#CC |
| Title of publication | 2-[1-(2-Hydroxy-6-methoxyphenyl)ethylidene]-<i>N</i>-methylhydrazinecarbothioamide acetonitrile monosolvate |
| Authors of publication | Anderson, Brian J.; Keeler, Alexander M.; O'Rourke, Kelly A.; Krauss, Shannon T.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o11 |
| a | 7.6232 ± 0.001 Å |
| b | 9.4004 ± 0.0009 Å |
| c | 11.8031 ± 0.0012 Å |
| α | 80.121 ± 0.008° |
| β | 71.555 ± 0.01° |
| γ | 74.732 ± 0.01° |
| Cell volume | 770.44 ± 0.16 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 | 0.0674 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1618 |
| Weighted residual factors for all reflections included in the refinement | 0.1702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237214.cif 2237214.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237214.cif 2237214.hkl |
| 181294 | 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 2/23/72. |
2237214.cif 2237214.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. |
2237214.cif 2237214.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237214.cif 2237214.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237214.cif 2237214.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237214.cif 2237214.hkl |
| 73438 | 2013-02-20 | cif/ Adding structures of 2237214 via cif-deposit CGI script. |
2237214.cif |
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Users of the data should acknowledge the original authors of the
structural data.