Information card for entry 7155205

Structure parameters

• Formula: C32 H26 O12 S
• Calculated formula: C32 H26 O12 S
• SMILES: S(c1ccc(cc1)C)c1c2oc(c3ccc(OC(=O)C)c(c3)OC(=O)C)c(OC(=O)C)c(=O)c2c(OC(=O)C)cc1OC(=O)C
• Title of publication: Iodine-catalysed regioselective thiolation of flavonoids using sulfonyl hydrazides as sulfenylation reagents.
• Authors of publication: Zhao, Xia; Deng, Zhijie; Wei, Aoqi; Li, Boyang; Lu, Kui
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 30
• Pages of publication: 7304 - 7312
• a: 11.7409 ± 0.0003 Å
• b: 11.8595 ± 0.0003 Å
• c: 11.9319 ± 0.0003 Å
• α: 64.089 ± 0.003°
• β: 82.18 ± 0.002°
• γ: 86.755 ± 0.002°
• Cell volume: 1480.49 ± 0.08 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.046
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No