Information card for entry 2312130

Structure parameters

• Chemical name: 2-{Amino[6-(pyrrolidin-1-yl)pyridin-2-yl]methylidene}-<i>N</i>,<i>N</i>-dimethylhydrazine-1-carbothioamide
• Formula: C13 H20 N6 S
• Calculated formula: C13 H20 N6 S
• SMILES: [S-]C(N(C)C)=NNC(=[NH2+])c1nc(N2CCCC2)ccc1
• 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: 9.1032 ± 0.0002 Å
• b: 10.9034 ± 0.0001 Å
• c: 15.3748 ± 0.0002 Å
• α: 90°
• β: 107.202 ± 0.002°
• γ: 90°
• Cell volume: 1457.78 ± 0.04 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes