Information card for entry 2238857

Structure parameters

• Chemical name: [2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]dimethylazanium benzenesulfonate monohydrate
• Formula: C23 H35 N O6 S
• Calculated formula: C23 H35 N O6 S
• SMILES: c1(ccc(cc1)OC)C(C1(CCCCC1)O)C[NH+](C)C.S(=O)(=O)(c1ccccc1)[O-].O
• Title of publication: Venlafaxine besylate monohydrate
• Authors of publication: Corvalan, Carolina H.; Vega, Daniel R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1737 - o1738
• a: 10.1163 ± 0.0005 Å
• b: 10.2176 ± 0.0004 Å
• c: 13.8162 ± 0.0006 Å
• α: 72.074 ± 0.004°
• β: 70.108 ± 0.004°
• γ: 63.889 ± 0.005°
• Cell volume: 1184.53 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No