Information card for entry 7151922

Structure parameters

• Chemical name: 8-hydroxy-2-(p-tolylthio)naphthalene-1,4-dione
• Formula: C17 H12 O3 S
• Calculated formula: C17 H12 O3 S
• SMILES: S(c1ccc(cc1)C)C1=CC(=O)c2c(C1=O)c(O)ccc2
• Title of publication: Synthesis of new 9-hydroxy-α- and 7-hydroxy-β-pyran naphthoquinones and cytotoxicity against cancer cell lines.
• Authors of publication: da Rocha, David R.; de Souza, Ana C. G.; Resende, Jackson A. L. C.; Santos, Wilson C.; dos Santos, Evelyne A.; Pessoa, Cláudia; de Moraes, Manoel O.; Costa-Lotufo, Letícia V; Montenegro, Raquel C.; Ferreira, Vitor F.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4315 - 4322
• a: 8.9234 ± 0.0007 Å
• b: 8.6499 ± 0.0007 Å
• c: 17.8425 ± 0.0008 Å
• α: 90°
• β: 103.821 ± 0.007°
• γ: 90°
• Cell volume: 1337.33 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No