Information card for entry 2237989

Structure parameters

• Chemical name: 1-(2<i>H</i>-1,3-Benzodioxol-5-yl)ethanone thiosemicarbazone
• Formula: C10 H11 N3 O2 S
• Calculated formula: C10 H11 N3 O2 S
• SMILES: NC(=S)N/N=C(/c1ccc2c(c1)OCO2)C
• Title of publication: 1-(2<i>H</i>-1,3-Benzodioxol-5-yl)ethanone thiosemicarbazone
• Authors of publication: de Oliveira, Adriano Bof; de Farias, Renan Lira; Näther, Christian; Jess, Inke; Bresolin, Leandro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o644
• a: 6.1423 ± 0.0012 Å
• b: 26.065 ± 0.005 Å
• c: 7.1289 ± 0.0014 Å
• α: 90°
• β: 109.07 ± 0.03°
• γ: 90°
• Cell volume: 1078.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes