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Information card for entry 2236236
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| Coordinates | 2236236.cif |
|---|---|
| Structure factors | 2236236.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-4-Chloro-2-[({2-[(3-chloro-6-hydroxy-2,4-dimethylbenzyl)(methyl)amino]propyl}(methyl)amino)methyl]-3,5-dimethylphenol |
|---|---|
| Formula | C23 H32 Cl2 N2 O2 |
| Calculated formula | C23 H32 Cl2 N2 O2 |
| Title of publication | <i>rac</i>-4-Chloro-2-[({2-[(3-chloro-6-hydroxy-2,4-dimethylbenzyl)(methyl)amino]propyl}(methyl)amino)methyl]-3,5-dimethylphenol |
| Authors of publication | Rivera, Augusto; Pacheco, Dency José; Ríos-Motta, Jaime; Maldonado, Mauricio; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2997 |
| a | 9.5011 ± 0.0008 Å |
| b | 11.906 ± 0.0013 Å |
| c | 9.9824 ± 0.0009 Å |
| α | 90° |
| β | 90.348 ± 0.007° |
| γ | 90° |
| Cell volume | 1129.19 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0745 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1532 |
| Weighted residual factors for all reflections included in the refinement | 0.1587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (current) | 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 2/23/62. |
2236236.cif 2236236.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. |
2236236.cif 2236236.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236236.cif 2236236.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. | 2236236.cif 2236236.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. |
2236236.cif 2236236.hkl |
| 69805 | 2012-12-21 | cif/ Adding structures of 2236236 via cif-deposit CGI script. |
2236236.cif |
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Users of the data should acknowledge the original authors of the
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