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Information card for entry 2239589
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| Coordinates | 2239589.cif |
|---|---|
| Structure factors | 2239589.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3-Bis(3-<i>tert</i>-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate |
|---|---|
| Formula | C28 H44 N2 O6 |
| Calculated formula | C28 H44 N2 O6 |
| SMILES | COc1cc(CN2CN(CC(C2)O)Cc2cc(OC)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O.O |
| Title of publication | 1,3-Bis(3-<i>tert</i>-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate |
| Authors of publication | Rivera, Augusto; Miranda-Carvajal, Ingrid; Osorio, Héctor Jairo; Ríos-Motta, Jaime; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o687 - o688 |
| a | 8.2629 ± 0.0005 Å |
| b | 33.093 ± 0.003 Å |
| c | 10.0877 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2758.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.173 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2239589.cif 2239589.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239589.cif 2239589.hkl |
| 181314 | 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 2/23/95. |
2239589.cif 2239589.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. |
2239589.cif 2239589.hkl |
| 114129 | 2014-05-22 | cif/ hkl/ Adding structures of 2239589 via cif-deposit CGI script. |
2239589.cif 2239589.hkl |
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Users of the data should acknowledge the original authors of the
structural data.