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Information card for entry 2238632
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| Coordinates | 2238632.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [2-(1-Hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]dimethylammonium chloranilate ethyl acetate |
|---|---|
| Formula | C26 H35 Cl2 N O8 |
| Calculated formula | C26 H35 Cl2 N O8 |
| Title of publication | Desvenlafaxinium chloranilate ethyl acetate solvate |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H. S.; Byrappa, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | o1556 - o1557 |
| a | 11.1738 ± 0.0002 Å |
| b | 9.39846 ± 0.00016 Å |
| c | 13.6046 ± 0.0002 Å |
| α | 90° |
| β | 105.109 ± 0.002° |
| γ | 90° |
| Cell volume | 1379.32 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123.3 ± 0.3 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0629 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1511 |
| Weighted residual factors for all reflections included in the refinement | 0.1576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| 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. |
2238632.cif |
| 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. |
2238632.cif |
| 89574 | 2013-11-06 | cif/ Adding structures of 2238632 via cif-deposit CGI script. |
2238632.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.