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Information card for entry 2236500
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| Coordinates | 2236500.cif |
|---|---|
| Structure factors | 2236500.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-2-[(2-Aminophenyl)iminomethyl]-4,6-di-<i>tert</i>-butylphenol |
|---|---|
| Formula | C21 H28 N2 O |
| Calculated formula | C21 H28 N2 O |
| SMILES | Oc1c(cc(cc1/C=N/c1c(N)cccc1)C(C)(C)C)C(C)(C)C |
| Title of publication | (<i>E</i>)-2-[(2-Aminophenyl)iminomethyl]-4,6-di-<i>tert</i>-butylphenol |
| Authors of publication | Ding, Liqin; Lü, Xingqiang; Zhao, Shunsheng; Zhu, Yuqin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2942 |
| a | 10.898 ± 0.005 Å |
| b | 6.23 ± 0.003 Å |
| c | 15.095 ± 0.008 Å |
| α | 90° |
| β | 108.928 ± 0.006° |
| γ | 90° |
| Cell volume | 969.5 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| 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. |
2236500.cif 2236500.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236500.cif 2236500.hkl |
| 181287 | 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 2/23/65. |
2236500.cif 2236500.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. |
2236500.cif 2236500.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236500.cif 2236500.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236500.cif 2236500.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236500.cif 2236500.hkl |
| 70076 | 2012-12-21 | cif/ Adding structures of 2236500 via cif-deposit CGI script. |
2236500.cif |
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Users of the data should acknowledge the original authors of the
structural data.