Information card for entry 1546183

Structure parameters

• Formula: C13 H15 Cl O5 S
• Calculated formula: C13 H15 Cl O5 S
• SMILES: C1[C@@H]([C@H](CS1(=O)=O)OC(=O)[C@@H](c1ccccc1)OC)Cl
• 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: 6.853 ± 0.0002 Å
• b: 9.6726 ± 0.0003 Å
• c: 21.2802 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410.59 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No