Information card for entry 2022494

Structure parameters

• Chemical name: Methyl[1-(4-methylphenyl)-1-oxopentan-2-yl]azanium chloride
• Formula: C13 H20 Cl N O
• Calculated formula: C13 H20 Cl N O
• SMILES: [Cl-].O=C(c1ccc(cc1)C)C([NH2+]C)CCC
• 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: 7.1747 ± 0.0002 Å
• b: 7.8832 ± 0.0002 Å
• c: 24.9469 ± 0.0006 Å
• α: 90°
• β: 93.765 ± 0.002°
• γ: 90°
• Cell volume: 1407.94 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes