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Information card for entry 2236203
Preview
| Coordinates | 2236203.cif |
|---|---|
| Structure factors | 2236203.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>Z</i>)-<i>N</i>-Ethyl-2-(5-fluoro-2-oxoindolin-3- ylidene)hydrazinecarbothioamide |
|---|---|
| Formula | C11 H11 F N4 O S |
| Calculated formula | C11 H11 F N4 O S |
| SMILES | S=C(N/N=C1/c2c(NC1=O)ccc(F)c2)NCC |
| Title of publication | (<i>Z</i>)-<i>N</i>-Ethyl-2-(5-fluoro-2-oxoindolin-3-ylidene)hydrazinecarbothioamide |
| Authors of publication | Ali, Amna Qasem; Eltayeb, Naser Eltaher; Teoh, Siang Guan; Salhin, Abdussalam; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2868 - o2869 |
| a | 4.5151 ± 0.0001 Å |
| b | 11.6102 ± 0.0003 Å |
| c | 22.3255 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1170.33 ± 0.05 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0899 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2236203.cif 2236203.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. |
2236203.cif 2236203.hkl |
| 181284 | 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 2/23/62. |
2236203.cif 2236203.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. |
2236203.cif 2236203.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236203.cif 2236203.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. | 2236203.cif 2236203.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236203.cif 2236203.hkl |
| 69772 | 2012-12-21 | cif/ Adding structures of 2236203 via cif-deposit CGI script. |
2236203.cif |
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Users of the data should acknowledge the original authors of the
structural data.