Information card for entry 1503672

Structure parameters

• Chemical name: 3-Aminopyridine-2-carbaldehyde thiosemicarbazone
• Formula: C7 H9 N5 S
• Calculated formula: C7 H9 N5 S
• SMILES: S=C(NN=Cc1ncccc1N)N
• Title of publication: Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.
• Authors of publication: Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2009
• Journal volume: 52
• Journal issue: 16
• Pages of publication: 5032 - 5043
• a: 18.5732 ± 0.0008 Å
• b: 5.5273 ± 0.0002 Å
• c: 17.2799 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1773.95 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No