Information card for entry 2022492

Structure parameters

• Chemical name: 1-[1-(4-Methylphenyl)-1-oxohexan-2-yl]pyrrolidin-1-ium chloride
• Formula: C17 H26 Cl N O
• Calculated formula: C17 H26 Cl N O
• SMILES: [Cl-].O=C(c1ccc(cc1)C)C([NH+]1CCCC1)CCCC
• Title of publication: Crystallographic characterization of three cathinone hydrochlorides new on the NPS market: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one (4-MPHP), 4-methyl-1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one (α-PiHP) and 2-(methylamino)-1-(4-methylphenyl)pentan-1-one (4-MPD)
• Authors of publication: Rojkiewicz, Marcin; Kuś, Piotr; Ksiażek, Maria; Kusz, Joachim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 1
• a: 17.0494 ± 0.0009 Å
• b: 6.9334 ± 0.0003 Å
• c: 15.241 ± 0.001 Å
• α: 90°
• β: 108.635 ± 0.007°
• γ: 90°
• Cell volume: 1707.19 ± 0.18 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 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: 0.0839
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes