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Information card for entry 2238966
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| Coordinates | 2238966.cif |
|---|---|
| Structure factors | 2238966.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-2-(4-Benzyloxy-2-hydroxybenzylidene)-<i>N</i>-methylhydrazinecarbothioamide |
|---|---|
| Formula | C16 H17 N3 O2 S |
| Calculated formula | C16 H17 N3 O2 S |
| SMILES | S=C(N/N=C/c1ccc(OCc2ccccc2)cc1O)NC |
| Title of publication | (<i>E</i>)-2-(4-Benzyloxy-2-hydroxybenzylidene)-<i>N</i>-methylhydrazinecarbothioamide |
| Authors of publication | Sajitha, N. R.; Sithambaresan, M.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o112 - o113 |
| a | 17.013 ± 0.002 Å |
| b | 5.9474 ± 0.001 Å |
| c | 17.542 ± 0.004 Å |
| α | 90° |
| β | 117.565 ± 0.007° |
| γ | 90° |
| Cell volume | 1573.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0719 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238966.cif 2238966.hkl |
| 181308 | 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 2/23/89. |
2238966.cif 2238966.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. |
2238966.cif 2238966.hkl |
| 104798 | 2014-03-11 | cif/ hkl/ Adding structures of 2238966 via cif-deposit CGI script. |
2238966.cif 2238966.hkl |
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Users of the data should acknowledge the original authors of the
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