Information card for entry 2312803

Structure parameters

• Chemical name: 1-(1-Oxo-1-phenylpentan-2-yl)pyrrolidin-1-ium chloride monohydrate
• Formula: C15 H24 Cl N O2
• Calculated formula: C15 H24 Cl N O2
• SMILES: [Cl-].O=C(c1ccccc1)C([NH+]1CCCC1)CCC.O
• 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: 14.158 ± 0.003 Å
• b: 9.698 ± 0.003 Å
• c: 13.509 ± 0.003 Å
• α: 90°
• β: 118.09 ± 0.03°
• γ: 90°
• Cell volume: 1636.4 ± 0.8 ų
• Cell temperature: 289 ± 1 K
• Ambient diffraction temperature: 289 ± 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: 0.2344
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.2349
• Weighted residual factors for all reflections included in the refinement: 0.3511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes