Information card for entry 1546184

Structure parameters

• Formula: C14 H16 O4 S
• Calculated formula: C14 H16 O4 S
• SMILES: S1(=O)(=O)C=CC(OC(=O)c2c(cc(cc2C)C)C)C1
• Title of publication: Cisplatin resistance in cell models: evaluation of metallomic and biological predictive biomarkers to address early therapy failure.
• Authors of publication: Espina, Marta; Corte-Rodríguez, Mario; Aguado, Leticia; Montes-Bayón, María; Sierra, Marta I.; Martínez-Camblor, Pablo; Blanco-González, Elisa; Sierra, L María
• Journal of publication: Metallomics : integrated biometal science
• Year of publication: 2017
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 564 - 574
• a: 21.102 ± 0.008 Å
• b: 10.963 ± 0.006 Å
• c: 5.929 ± 0.002 Å
• α: 90°
• β: 92.57 ± 0.05°
• γ: 90°
• Cell volume: 1370.2 ± 1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.1293
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No