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Information card for entry 2236141
Preview
| Coordinates | 2236141.cif |
|---|---|
| Structure factors | 2236141.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>E</i>)-2-[1-(2-Hydroxy-4-methoxyphenyl)ethylidene]-<i>N</i>-\ phenylhydrazinecarboxamide monohydrate |
|---|---|
| Formula | C16 H19 N3 O4 |
| Calculated formula | C16 H19 N3 O4 |
| SMILES | O(c1ccc(c(O)c1)C(=N\NC(=O)Nc1ccccc1)\C)C.O |
| Title of publication | (2<i>E</i>)-2-[1-(2-Hydroxy-4-methoxyphenyl)ethylidene]-<i>N</i>-phenylhydrazinecarboxamide monohydrate |
| Authors of publication | Annie, C. F.; Jacob, Jinsa Mary; Sithambaresan, M.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2985 - o2986 |
| a | 12.402 ± 0.0018 Å |
| b | 13.7808 ± 0.0019 Å |
| c | 9.3919 ± 0.001 Å |
| α | 90° |
| β | 96.813 ± 0.007° |
| γ | 90° |
| Cell volume | 1593.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0837 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1404 |
| Weighted residual factors for all reflections included in the refinement | 0.1719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2236141.cif 2236141.hkl |
| 181283 | 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 2/23/61. |
2236141.cif 2236141.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2236141.cif 2236141.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236141.cif 2236141.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. | 2236141.cif 2236141.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. |
2236141.cif 2236141.hkl |
| 69685 | 2012-12-21 | cif/ Adding structures of 2236141 via cif-deposit CGI script. |
2236141.cif |
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Users of the data should acknowledge the original authors of the
structural data.