Information card for entry 2019759

Structure parameters

• Chemical name: <i>N</i>-{1-[(Benzo[<i>d</i>][1,3]dioxol-5-yl)carbonyl]ethyl}ethanaminium chloride
• Formula: C12 H16 Cl N O3
• Calculated formula: C12 H16 Cl N O3
• SMILES: [Cl-].O=C(c1cc2OCOc2cc1)C([NH2+]CC)C
• Title of publication: Crystallographic investigations of select cathinones: emerging illicit street drugs known as `bath salts'
• Authors of publication: Wood, Matthew R.; Lalancette, Roger A.; Bernal, Ivan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• a: 10.6159 ± 0.0004 Å
• b: 7.106 ± 0.0003 Å
• c: 17.6348 ± 0.0006 Å
• α: 90°
• β: 105.331 ± 0.0018°
• γ: 90°
• Cell volume: 1282.97 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.041
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes