Information card for entry 4002199

Structure parameters

• Common name: Bupropion chloride ethanol solvate
• Chemical name: N-t-Butyl-1-(3-chlorobenzoyl)ethylammonium chloride ethanol solvate
• Formula: C28 H44 Cl2 N2 O3
• Calculated formula: C15 H25 Cl2 N O2
• Title of publication: Conformational analysis and a crystal structure of bupropion, an antidepressant with dopamine reuptake blocking activity.
• Authors of publication: Froimowitz, Mark P.; George, Clifford
• Journal of publication: Journal of Chemical Information and Computer Sciences
• Year of publication: 1998
• Journal volume: 38
• Journal issue: 3
• Pages of publication: 506 - 510
• a: 7.571 ± 0.001 Å
• b: 9.31 ± 0.001 Å
• c: 11.687 ± 0.001 Å
• α: 94.58 ± 0.01°
• β: 101.49 ± 0.01°
• γ: 90.15 ± 0.01°
• Cell volume: 804.54 ± 0.16 ų
• Cell temperature: 293 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 significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.056
• Diffraction radiation probe: x-ray
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No