Information card for entry 4503235

Structure parameters

• Formula: C17 H27 N O2
• Calculated formula: C17 H27 N O2
• SMILES: O(c1ccc(cc1)C(C1(O)CCCCC1)CN(C)C)C
• Title of publication: Polymorphism and Migratory Chiral Resolution of the Free Base of Venlafaxine. A Remarkable Topotactical Solid State Transition from a Racemate to a Racemic Conglomerate
• Authors of publication: van Eupen, J. Th. H.; Elffrink, W. W. J.; Keltjens, R.; Bennema, P.; de Gelder, R.; Smits, J. M. M.; van Eck, E. R. H.; Kentgens, A. P. M.; Deij, M. A.; Meekes, H.; Vlieg, E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 71
• a: 8.3248 ± 0.0003 Å
• b: 8.824 ± 0.0004 Å
• c: 21.6121 ± 0.0011 Å
• α: 90°
• β: 92.217 ± 0.004°
• γ: 90°
• Cell volume: 1586.39 ± 0.12 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 4
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No