Information card for entry 7216516

Structure parameters

• Chemical name: (±)-4'-methylmethcathinone Hydrochloride, Mephedrone
• Formula: C11 H16 Cl N O
• Calculated formula: C11 H16 Cl N O
• SMILES: Cc1ccc(cc1)C(=O)C(C)[NH2+]C.[Cl-]
• Title of publication: Drug solid solutions ‒ a method for tuning phase transformations
• Authors of publication: Delori, Amit; Maclure, Pauline; Bhardwaj, Rajni M.; Johnston, Andrea; Florence, Alastair J.; Sutcliffe, Oliver B.; Oswald, Iain D. H.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5827
• a: 7.116 ± 0.0012 Å
• b: 22.916 ± 0.004 Å
• c: 7.3818 ± 0.0013 Å
• α: 90°
• β: 91.415 ± 0.002°
• γ: 90°
• Cell volume: 1203.4 ± 0.4 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0639
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No