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Information card for entry 2240443
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| Coordinates | 2240443.cif |
|---|---|
| Structure factors | 2240443.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-[(4-Chloro-2<i>H</i>-chromen-3-yl)methylidene]-<i>N</i>-phenylhydrazinecarbothioamide |
|---|---|
| Formula | C17 H14 Cl N3 O S |
| Calculated formula | C17 H14 Cl N3 O S |
| SMILES | c1cccc2c1OCC(=C2Cl)/C=N/NC(=S)Nc1ccccc1 |
| 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 | 10.3176 ± 0.0003 Å |
| b | 5.7589 ± 0.0002 Å |
| c | 27.0364 ± 0.0007 Å |
| α | 90° |
| β | 96.564 ± 0.002° |
| γ | 90° |
| Cell volume | 1595.92 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1099 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| 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 |
2240443.cif 2240443.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. |
2240443.cif 2240443.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. |
2240443.cif 2240443.hkl |
| 132173 | 2015-02-21 | cif/ hkl/ Adding structures of 2240442, 2240443 via cif-deposit CGI script. |
2240443.cif 2240443.hkl |
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Users of the data should acknowledge the original authors of the
structural data.