Information card for entry 2312132

Structure parameters

• Chemical name: 2-[Amino(6-phenoxypyridin-2-yl)methylidene]-<i>N</i>,<i>N</i>-dimethylhydrazine-1-carbothioamide monohydrate
• Formula: C15 H19 N5 O2 S
• Calculated formula: C15 H19 N5 O2 S
• SMILES: [S-]C(N(C)C)=NNC(=[NH2+])c1nc(Oc2ccccc2)ccc1.O
• Title of publication: Synthesis, structure, ADME and biological activity of three 2,6-disubstituted thiosemicarbazone derivatives.
• Authors of publication: Ziembicka, Dagmara; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Pietrzak, Anna; Augustynowicz-Kopeć, Ewa; Głogowska, Agnieszka; Zaborowski, Marcin; Szczesio, Małgorzata
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 283 - 291
• a: 7.96887 ± 0.00014 Å
• b: 10.94707 ± 0.00018 Å
• c: 18.4759 ± 0.0003 Å
• α: 90°
• β: 96.242 ± 0.0016°
• γ: 90°
• Cell volume: 1602.2 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes