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Information card for entry 2239041
Preview
| Coordinates | 2239041.cif |
|---|---|
| Structure factors | 2239041.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-Methoxy-<i>N</i>'-(2,4,5-trimethoxybenzylidene)benzohydrazide hemihydrate |
|---|---|
| Formula | C18 H21 N2 O5.5 |
| Calculated formula | C18 H21 N2 O5.5 |
| SMILES | COc1ccc(cc1)C(=O)N/N=C/c1cc(OC)c(cc1OC)OC.O |
| Title of publication | (<i>E</i>)-4-Methoxy-<i>N</i>'-(2,4,5-trimethoxybenzylidene)benzohydrazide hemihydrate |
| Authors of publication | Chantrapromma, Suchada; Boonnak, Nawong; Horkaew, Jirapa; Quah, Ching Kheng; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o150 - o151 |
| a | 13.4405 ± 0.0003 Å |
| b | 16.9172 ± 0.0003 Å |
| c | 7.6841 ± 0.0002 Å |
| α | 90° |
| β | 96.084 ± 0.001° |
| γ | 90° |
| Cell volume | 1737.34 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.1035 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239041.cif 2239041.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239041.cif 2239041.hkl |
| 181309 | 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 2/23/90. |
2239041.cif 2239041.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. |
2239041.cif 2239041.hkl |
| 104886 | 2014-03-11 | cif/ hkl/ Adding structures of 2239041 via cif-deposit CGI script. |
2239041.cif 2239041.hkl |
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Users of the data should acknowledge the original authors of the
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