Information card for entry 4504082

Structure parameters

• Common name: Venlafaxine hydrochloride
• Formula: C17 H28 Cl N O2
• Calculated formula: C17 H28 Cl N O2
• SMILES: C1C(O)(C(C[NH+](C)C)c2ccc(OC)cc2)CCCC1.[Cl-]
• Title of publication: Stable Polymorph of Venlafaxine Hydrochloride by Solid-to-Solid Phase Transition at High Temperature
• Authors of publication: Roy, Saikat; Bhatt, Prashant M.; Nangia, Ashwini; Kruger, Gert J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 476
• a: 5.887 ± 0.01 Å
• b: 19.37 ± 0.03 Å
• c: 31.41 ± 0.05 Å
• α: 90°
• β: 92.16 ± 0.03°
• γ: 90°
• Cell volume: 3579 ± 10 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.3293
• Residual factor for significantly intense reflections: 0.1073
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.3127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No