Information card for entry 2016621

Structure parameters

• Common name: Desvenlafaxine succinate monohydrate
• Chemical name: [2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]dimethylammonium 3-carboxypropanoate monohydrate
• Formula: C20 H33 N O7
• Calculated formula: C20 H33 N O7
• SMILES: c1(ccc(cc1)O)C(C1(CCCCC1)O)C[NH+](C)C.OC(=O)CCC(=O)[O-].O
• Title of publication: Desvenlafaxine succinate monohydrate
• Authors of publication: Venu, Nalivela; Sreekanth, Bukkapattanam R.; Ram, Thaimattam; Devarakonda, Surya
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o290 - o292
• a: 6.542 ± 0.005 Å
• b: 9.324 ± 0.008 Å
• c: 17.631 ± 0.014 Å
• α: 77.594 ± 0.017°
• β: 84 ± 0.02°
• γ: 89.39 ± 0.02°
• Cell volume: 1044.5 ± 1.5 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No