Information card for entry 2231844

Structure parameters

• Chemical name: <i>N</i>-[1-(3-Chlorophenyl)-1-oxopropan-2-yl]-<i>tert</i>-butanaminium bromide propanol hemisolvate
• Formula: C14.5 H23 Br Cl N O1.5
• Calculated formula: C14.5 H23 Br Cl N O1.5
• SMILES: [Br-].Clc1cc(ccc1)C(=O)C([NH2+]C(C)(C)C)C.OCCC
• Title of publication: Bupropion hydrobromide propanol hemisolvate
• Authors of publication: Liu, Min; Hu, Xiu-Rong; Gu, Jian-Ming; Tang, Gu-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2772
• a: 7.8614 ± 0.0004 Å
• b: 9.41 ± 0.0006 Å
• c: 11.8477 ± 0.0007 Å
• α: 85.783 ± 0.002°
• β: 78.159 ± 0.002°
• γ: 89.45 ± 0.002°
• Cell volume: 855.46 ± 0.09 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes