Information card for entry 7060988

Structure parameters

• Formula: C31 H27 Cl N3 O2 P Pd S
• Calculated formula: C31 H27 Cl N3 O2 P Pd S
• SMILES: [Pd]1(SC(=N\CC)/n2[n]1cc(C(=O)c1c(O)cccc1)c2)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Palladium mediated C-O bond activation of benzopyrone in 4-oxo-4H-chromone-3-carbaldehyde-4(N)-substituted thiosemicarbazone: Synthesis, structure, nucleic acid/albumin interaction, DNA cleavage, antioxidant and cytotoxic studies
• Authors of publication: Arumugam, Shanmugapriya; Giriraj, Kalaiarasi; Manoharan, Ravi; Sparkes, Hazel Anne; Palaniappan, Kalaivani; Prabhakaran, Rathinasabapathi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 20227 - 20240
• a: 11.2795 ± 0.0006 Å
• b: 11.5534 ± 0.0006 Å
• c: 11.9252 ± 0.0007 Å
• α: 83.771 ± 0.003°
• β: 83.572 ± 0.003°
• γ: 68.836 ± 0.003°
• Cell volume: 1436.23 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No