Information card for entry 4513720

Structure parameters

• Formula: C19 H20 O4 S
• Calculated formula: C19 H20 O4 S
• SMILES: S(=O)(=O)(C(C(C(=O)C)C(=O)C)c1ccccc1)Cc1ccccc1
• Title of publication: Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to Discover Potent Antileishmanial Agents.
• Authors of publication: Dar, Ajaz A.; Enjamuri, Nagasuresh; Shadab, Md; Ali, Nahid; Khan, Abu T.
• Journal of publication: ACS combinatorial science
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 671 - 681
• a: 5.446 ± 0.0004 Å
• b: 16.8784 ± 0.0017 Å
• c: 19.1283 ± 0.0014 Å
• α: 90°
• β: 91.083 ± 0.007°
• γ: 90°
• Cell volume: 1758 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1683
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No