Information card for entry 2011232

Structure parameters

• Common name: VENLAFAXINE HYDROCHLORIDE
• Chemical name: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride (Venlafaxine Hydrochloride)
• Formula: C17 H28 Cl N O2
• Calculated formula: C17 H28 Cl N O2
• SMILES: [Cl-].c1(ccc(cc1)OC)C(C1(CCCCC1)O)C[NH+](C)C
• Title of publication: 1-[2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]dimethylammonium chloride (venlafaxine hydrochloride)
• Authors of publication: Vega, Daniel; Fernández, Daniel; Echeverría, Gustavo
• Journal of publication: Acta Crystallographica Section C Crystal Structure Communications
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 1009 - 1010
• a: 26.23 ± 0.005 Å
• b: 5.881 ± 0.0012 Å
• c: 11.448 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1766 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No