Information card for entry 7153071

Structure parameters

• Formula: C19 H15 Br N4 S
• Calculated formula: C19 H15 Br N4 S
• SMILES: Brc1ccc(NC(=S)N/N=C(/c2ccccc2)c2ncccc2)cc1
• 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: 9.5013 ± 0.0005 Å
• b: 10.0576 ± 0.0005 Å
• c: 10.2659 ± 0.0005 Å
• α: 63.494 ± 0.002°
• β: 85.295 ± 0.003°
• γ: 77.804 ± 0.003°
• Cell volume: 858 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No