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Information card for entry 2240056
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| Coordinates | 2240056.cif |
|---|---|
| Structure factors | 2240056.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-<i>N</i>-Methyl-2-[(4-oxo-4<i>H</i>-chromen-3-yl)methylidene]hydrazinecarbothioamide |
|---|---|
| Formula | C12 H11 N3 O2 S |
| Calculated formula | C12 H11 N3 O2 S |
| SMILES | c12ccccc1c(=O)c(co2)/C=N/NC(=S)NC |
| Title of publication | Crystal structure of (2<i>E</i>)-<i>N</i>-methyl-2-[(4-oxo-4<i>H</i>-chromen-3-yl)methylidene]hydrazinecarbothioamide |
| Authors of publication | Vimala, G.; Govindaraj, J.; Haribabu, J.; Karvembu, C.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1151 |
| a | 6.3702 ± 0.0007 Å |
| b | 20.647 ± 0.002 Å |
| c | 9.2717 ± 0.001 Å |
| α | 90° |
| β | 98.365 ± 0.003° |
| γ | 90° |
| Cell volume | 1206.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0769 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| 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 |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240056.cif 2240056.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240056.cif 2240056.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240056.cif 2240056.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240056.cif 2240056.hkl |
| 125120 | 2014-10-09 | cif/ hkl/ Adding structures of 2240056 via cif-deposit CGI script. |
2240056.cif 2240056.hkl |
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Users of the data should acknowledge the original authors of the
structural data.