Information card for entry 2019890

Structure parameters

• Chemical name: [1-(1,3-Benzodioxol-5-yl)-1-oxopropan-2-yl]ethanaminium chloride
• Formula: C12 H16 Cl N O3
• Calculated formula: C12 H16 Cl N O3
• SMILES: [Cl-].O=C(c1cc2OCOc2cc1)[C@H]([NH2+]CC)C
• Title of publication: Inversion twinning in a second polymorph of the hydrochloride salt of the recreational drug ethylone
• Authors of publication: Cameron, T. Stanley; Grossert, J. Stuart; Maheux, Chad R.; Alarcon, Idralyn Q.; Copeland, Catherine R.; Linden, Anthony
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• a: 6.90225 ± 0.00016 Å
• b: 7.13 ± 0.00016 Å
• c: 25.4692 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1253.42 ± 0.05 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes