Information card for entry 2312416

Structure parameters

• Chemical name: 1-(2-Oxo-1,2-diphenylethyl)pyrrolidin-1-ium chloride hemihydrate
• Formula: C36 H42 Cl2 N2 O3
• Calculated formula: C36 H42 Cl2 N2 O3
• Title of publication: Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `α-D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol.
• Authors of publication: Wood, Matthew R.; Bernal, Ivan; Lalancette, Roger A.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 4
• Pages of publication: 91 - 97
• a: 13.8926 ± 0.0001 Å
• b: 11.9663 ± 0.0001 Å
• c: 19.3872 ± 0.0001 Å
• α: 90°
• β: 100.384 ± 0.001°
• γ: 90°
• Cell volume: 3170.2 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No