Information card for entry 1503670

Structure parameters

• Chemical name: Pyridine-2-carbaldehyde N,N-dimethylthiosemicarbazone
• Formula: C9 H12 N4 S
• Calculated formula: C9 H12 N4 S
• SMILES: S=C(N/N=C\c1ncccc1)N(C)C
• 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: 7.3747 ± 0.0002 Å
• b: 7.4532 ± 0.0002 Å
• c: 9.6324 ± 0.0003 Å
• α: 97.192 ± 0.002°
• β: 109.63 ± 0.002°
• γ: 95.02 ± 0.002°
• Cell volume: 489.97 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No