Information card for entry 2238632

Structure parameters

• Chemical name: [2-(1-Hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]dimethylammonium chloranilate ethyl acetate
• Formula: C26 H35 Cl2 N O8
• Calculated formula: C26 H35 Cl2 N O8
• Title of publication: Desvenlafaxinium chloranilate ethyl acetate solvate
• Authors of publication: Kaur, Manpreet; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H. S.; Byrappa, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1556 - o1557
• a: 11.1738 ± 0.0002 Å
• b: 9.39846 ± 0.00016 Å
• c: 13.6046 ± 0.0002 Å
• α: 90°
• β: 105.109 ± 0.002°
• γ: 90°
• Cell volume: 1379.32 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123.3 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No