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Information card for entry 1544230
Preview
| Coordinates | 1544230.cif |
|---|---|
| Structure factors | 1544230.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-4-Methoxy-<i>N</i>'-(2,3,4-trimethoxybenzylidene)benzohydrazide monohydrate |
|---|---|
| Formula | C18 H22 N2 O6 |
| Calculated formula | C18 H22 N2 O6 |
| SMILES | COc1ccc(cc1)C(=O)N/N=C/c1c(c(c(cc1)OC)OC)OC.O |
| Title of publication | (<i>E</i>)-4-Methoxy-<i>N</i>'-(2,3,4-trimethoxybenzylidene)benzohydrazide monohydrate |
| Authors of publication | Veeramanikandan, S.; Sherine, H. Benita; Gunasekaran, B.; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161526 |
| a | 16.109 ± 0.0009 Å |
| b | 11.2205 ± 0.0005 Å |
| c | 10.7515 ± 0.0005 Å |
| α | 90° |
| β | 104.888 ± 0.002° |
| γ | 90° |
| Cell volume | 1878.11 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1157 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544230.cif 1544230.hkl |
| 186863 | 2016-10-01 | cif/ hkl/ Adding structures of 1544230 via cif-deposit CGI script. |
1544230.cif 1544230.hkl |
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Users of the data should acknowledge the original authors of the
structural data.