Information card for entry 7153072

Structure parameters

• Formula: C20 H18 N4 S
• Calculated formula: C20 H18 N4 S
• SMILES: S=C(N/N=C(\c1ncccc1)c1ccccc1)Nc1ccc(cc1)C
• Title of publication: Structure-activity studies of 4-phenyl-substituted 2'-benzoylpyridine thiosemicarbazones with potent and selective anti-tumour activity.
• Authors of publication: Lukmantara, Adeline Y.; Kalinowski, Danuta S.; Kumar, Naresh; Richardson, Des R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 37
• Pages of publication: 6414 - 6425
• a: 9.5261 ± 0.0012 Å
• b: 9.785 ± 0.0011 Å
• c: 11.566 ± 0.002 Å
• α: 101.101 ± 0.006°
• β: 106.02 ± 0.006°
• γ: 115.357 ± 0.004°
• Cell volume: 874.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0808
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No