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Information card for entry 2240865
Preview
| Coordinates | 2240865.cif |
|---|---|
| Structure factors | 2240865.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-5-Diethylamino-2-({[4-(dimethylamino)phenyl]imino}methyl)phenol |
|---|---|
| Formula | C19 H25 N3 O |
| Calculated formula | C19 H25 N3 O |
| SMILES | CN(C)c1ccc(cc1)/N=C/c1ccc(cc1O)N(CC)CC |
| Title of publication | Crystal structure of (<i>E</i>)-5-diethylamino-2-({[4-(dimethylamino)phenyl]imino}methyl)phenol |
| Authors of publication | Rani, C. Vidya; Chakkaravarthi, G.; Rajagopal, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o503 |
| a | 8.8201 ± 0.0007 Å |
| b | 7.885 ± 0.0007 Å |
| c | 13.0639 ± 0.001 Å |
| α | 90° |
| β | 108.407 ± 0.003° |
| γ | 90° |
| Cell volume | 862.06 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0921 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1336 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240865.cif 2240865.hkl |
| 181908 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240865.cif 2240865.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240865.cif 2240865.hkl |
| 139609 | 2015-06-25 | cif/ hkl/ Adding structures of 2240865 via cif-deposit CGI script. |
2240865.cif 2240865.hkl |
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Users of the data should acknowledge the original authors of the
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