Information card for entry 2201390

Structure parameters

• Common name: Venlafaxine hydrocloride
• Chemical name: (±)‒N,N‒dimethyl‒2‒(1‒hydroxycyclohex‒1‒yl)‒2‒(4‒methoxyphenyl) ethylamine hydrochloride (±)‒1‒[2‒(Dimethylamino)‒1‒(4‒methoxyphenyl)ethyl] cyclohexanol hydrochloride 1-(2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl)dimethylammonium chloride
• Formula: C17 H28 Cl N O2
• Calculated formula: C17 H28 Cl N O2
• SMILES: [Cl-].O(c1ccc(cc1)C(C1(O)CCCCC1)C[NH+](C)C)C
• Title of publication: A monoclinic polymorph of venlafaxine hydrochloride
• Authors of publication: A. Sivalakshmidevi; K. Vyas; S. Mahender Rao; G. Om Reddy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1072 - o1074
• a: 5.797 ± 0.006 Å
• b: 26.074 ± 0.007 Å
• c: 11.722 ± 0.003 Å
• α: 90°
• β: 100.72 ± 0.05°
• γ: 90°
• Cell volume: 1740.9 ± 1.9 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections: 1.286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.476
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes