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Information card for entry 2239039
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| Coordinates | 2239039.cif |
|---|---|
| Structure factors | 2239039.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[(<i>E</i>)-2-(5-<i>tert</i>-Butyl-2-hydroxyphenyl)diazen-1-yl]naphthalen-2-ol |
|---|---|
| Formula | C20 H20 N2 O2 |
| Calculated formula | C20 H20 N2 O2 |
| SMILES | Oc1ccc(cc1/N=N/c1c(O)ccc2c1cccc2)C(C)(C)C |
| Title of publication | 1-[(<i>E</i>)-2-(5-<i>tert</i>-Butyl-2-hydroxyphenyl)diazen-1-yl]naphthalen-2-ol |
| Authors of publication | Bougueria, Hassiba; Mili, Assia; Benosmane, Ali; el kader Bouchoul, Abd; Bouaoud, Salaheddine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o225 |
| a | 9.696 ± 0.005 Å |
| b | 6.606 ± 0.005 Å |
| c | 13.385 ± 0.005 Å |
| α | 90° |
| β | 110.249 ± 0.005° |
| γ | 90° |
| Cell volume | 804.3 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2239039.cif 2239039.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239039.cif 2239039.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. |
2239039.cif 2239039.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. |
2239039.cif 2239039.hkl |
| 104882 | 2014-03-11 | cif/ hkl/ Adding structures of 2239039 via cif-deposit CGI script. |
2239039.cif 2239039.hkl |
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Users of the data should acknowledge the original authors of the
structural data.