Information card for entry 7150783

Structure parameters

• Formula: C12 H6 Cl I N2 S
• Calculated formula: C12 H6 Cl I N2 S
• SMILES: Ic1cc2c(s1)c(nc(n2)c1ccccc1)Cl
• Title of publication: Direct metallation of thienopyrimidines using a mixed lithium–cadmium base and antitumor activity of functionalized derivatives
• Authors of publication: Snégaroff, Katia; Lassagne, Frédéric; Bentabed-Ababsa, Ghenia; Nassar, Ekhlass; Ely, Sidaty Cheikh Sid; Hesse, Stéphanie; Perspicace, Enrico; Derdour, Aïcha; Mongin, Florence
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 22
• Pages of publication: 4782
• a: 5.8116 ± 0.0002 Å
• b: 16.782 ± 0.0006 Å
• c: 24.6525 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2404.37 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No