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Information card for entry 2019404
Preview
| Coordinates | 2019404.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-<i>N</i>-(3,4,5-trimethoxybenzylidene)naphthalen-1-amine |
|---|---|
| Formula | C20 H19 N O3 |
| Calculated formula | C20 H19 N O3 |
| SMILES | COc1cc(/C=N/c2cccc3c2cccc3)cc(c1OC)OC |
| Title of publication | Comparison of <i>N</i>-(3,4,5-trimethoxybenzylidene)naphthalen-1-amine and its reduction product <i>N</i>-(3,4,5-trimethoxybenzyl)naphthalen-1-amine |
| Authors of publication | Garay, Alexander; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 210 - 215 |
| a | 8.9697 ± 0.0011 Å |
| b | 9.33 ± 0.0009 Å |
| c | 19.9254 ± 0.0012 Å |
| α | 90° |
| β | 93.846 ± 0.008° |
| γ | 90° |
| Cell volume | 1663.7 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1286 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1356 |
| Weighted residual factors for all reflections included in the refinement | 0.1703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019404.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019404.cif |
| 104768 | 2014-03-11 | cif/ hkl/ Adding structures of 2019404, 2019405 via cif-deposit CGI script. |
2019404.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.