Information card for entry 2023000

Structure parameters

• Common name: Piperonal, thiosemicarbazone
• Chemical name: {[(<i>E</i>)-(1,3-Benzodioxol-5-yl)methylidene]amino}thiourea
• Formula: C9 H9 N3 O2 S
• Calculated formula: C9 H9 N3 O2 S
• Title of publication: {[(<i>E</i>)-(1,3-Benzodioxol-5-yl)methyl-idene]amino}thio-urea.
• Authors of publication: Mesto, Ernesto; Okio, Coco K. Y. A.; Lemus, Maria Alejandra; Schingaro, Emanuela
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 2
• Pages of publication: 125 - 127
• a: 7.1189 ± 0.0002 Å
• b: 10.9687 ± 0.0002 Å
• c: 13.0678 ± 0.0003 Å
• α: 90°
• β: 100.426 ± 0.002°
• γ: 90°
• Cell volume: 1003.55 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0697
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9525
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes