Information card for entry 4113068

Structure parameters

• 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 ų
• 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