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Information card for entry 4113068
Preview
| Coordinates | 4113068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Fluoxetine hydrochloride:fumaric acid cocrystal (2:1) |
|---|---|
| Chemical name | N-Methyl-g-((4-trifluoromethyl)phenoxy)-benzenepropanamine hydrochloride fumaric acid |
| Formula | C38 H42 Cl2 F6 N2 O6 |
| Calculated formula | C38 H42 Cl2 F6 N2 O6 |
| SMILES | c1(ccc(cc1)C(F)(F)F)O[C@@H](c1ccccc1)CC[NH2+]C.O=C(O)/C=C/C(=O)O.[Cl-].c1(ccc(cc1)C(F)(F)F)O[C@H](c1ccccc1)CC[NH2+]C.[Cl-] |
| Title of publication | Crystal Engineering Approach To Forming Cocrystals of Amine Hydrochlorides with Organic Acids. Molecular Complexes of Fluoxetine Hydrochloride with Benzoic, Succinic, and Fumaric Acids |
| Authors of publication | Scott L. Childs; Leonard J. Chyall; Jeanette T. Dunlap; Valeriya N. Smolenskaya; Barbara C. Stahly; G. Patrick Stahly |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 13335 - 13342 |
| a | 26.6914 ± 0.0008 Å |
| b | 7.1807 ± 0.0003 Å |
| c | 20.6546 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3958.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0941 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178901 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30. |
4113068.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113068.cif |
| 65488 | 2012-09-05 | cif/ Adding structures of 4113068 via cif-deposit CGI script. |
4113068.cif |
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