Information card for entry 2019760

Structure parameters

• Chemical name: Hydroxonium 1-(benzo[<i>d</i>][1,3]dioxol-5-yl)-2-(pyrrolidin-1-ium-1-yl)pentan-1-one dichloride
• Formula: C16 H29 Cl2 N O6
• Calculated formula: C16 H29 Cl2 N O6
• SMILES: [Cl-].[Cl-].O=C(c1cc2OCOc2cc1)C([NH+]1CCCC1)CCC.O.O.[OH3+]
• 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: 15.8084 ± 0.0003 Å
• b: 11.4143 ± 0.0002 Å
• c: 11.6289 ± 0.0002 Å
• α: 90°
• β: 107.42 ± 0.0009°
• γ: 90°
• Cell volume: 2002.1 ± 0.06 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: 0.0504
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes