Information card for entry 4513722

Structure parameters

• Formula: C23 H20 O2 S
• Calculated formula: C23 H20 O2 S
• SMILES: S(c1ccccc1)[C@@H](c1ccccc1)[C@H](C(=O)c1ccccc1)C(=O)C.S(c1ccccc1)[C@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)C(=O)C
• 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: 5.5396 ± 0.0007 Å
• b: 10.8167 ± 0.0013 Å
• c: 17.091 ± 0.002 Å
• α: 72.01 ± 0.006°
• β: 81.369 ± 0.006°
• γ: 78.119 ± 0.006°
• Cell volume: 949 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No