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Information card for entry 2240442
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| Coordinates | 2240442.cif |
|---|---|
| Structure factors | 2240442.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>N</i>-Ethyl-2-[(4-oxo-4<i>H</i>-chromen-3-yl)methylidene]hydrazinecarbothioamide hemihydrate |
|---|---|
| Formula | C13 H14 N3 O2.5 S |
| Calculated formula | C13 H14 N3 O2.5 S |
| SMILES | c12ccccc1c(=O)c(co2)/C=N/NC(=S)NCC.O |
| Title of publication | Crystal structures of two hydrazinecarbothioamide derivatives: (<i>E</i>)-<i>N</i>-ethyl-2-[(4-oxo-4<i>H</i>-chromen-3-yl)methylidene]hydrazinecarbothioamide hemihydrate and (<i>E</i>)-2-[(4-chloro-2<i>H</i>-chromen-3-yl)methylidene]-<i>N</i>-phenylhydrazinecarbothioamide |
| Authors of publication | Gangadharan, Rajeswari; Haribabu, Jebiti; Karvembu, Ramasamy; Sethusankar, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | 305 - 308 |
| a | 8.2858 ± 0.0002 Å |
| b | 12.5422 ± 0.0004 Å |
| c | 14.352 ± 0.0005 Å |
| α | 114.379 ± 0.002° |
| β | 95.751 ± 0.003° |
| γ | 94.2 ± 0.002° |
| Cell volume | 1340.81 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1185 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.1367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240442.cif 2240442.hkl |
| 181324 | 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 2/24/04. |
2240442.cif 2240442.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. |
2240442.cif 2240442.hkl |
| 132173 | 2015-02-21 | cif/ hkl/ Adding structures of 2240442, 2240443 via cif-deposit CGI script. |
2240442.cif 2240442.hkl |
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Users of the data should acknowledge the original authors of the
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