Information card for entry 2312804

Structure parameters

• Chemical name: 1-(2-Oxo-1,2-diphenylethyl)pyrrolidin-1-ium chloride
• Formula: C18 H20 Cl N O
• Calculated formula: C18 H20 Cl N O
• SMILES: [Cl-].O=C(c1ccccc1)C(c1ccccc1)[NH+]1CCCC1
• Title of publication: Crystal structures of two pyrrolidin-1-yl derivatives of cathinone: α-PVP and α-D2PV.
• Authors of publication: Kuś, Piotr; Kusz, Joachim; Książek, Maria; Rojkiewicz, Marcin
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 252 - 258
• a: 10.1168 ± 0.0003 Å
• b: 12.5522 ± 0.0003 Å
• c: 12.6674 ± 0.0003 Å
• α: 90°
• β: 95.466 ± 0.002°
• γ: 90°
• Cell volume: 1601.29 ± 0.07 ų
• Cell temperature: 288 ± 1 K
• Ambient diffraction temperature: 288 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes