Information card for entry 1515437

Structure parameters

• Formula: C24 H21 I O4 S
• Calculated formula: C24 H20.5 I O4 S
• SMILES: IC(=C(\c1ccccc1)C(S(=O)(=O)c1ccccc1)C(=O)OCC)/c1ccccc1
• Title of publication: Unique reactivity of Grignard reagents towards cyclopropenyl-carboxylates—highly selective carbon‒carbon bond cleavage
• Authors of publication: Liu, Yu; Ma, Shengming
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 811
• a: 10.4567 ± 0.0003 Å
• b: 14.5947 ± 0.0004 Å
• c: 16.071 ± 0.0004 Å
• α: 82.184 ± 0.001°
• β: 80.017 ± 0.001°
• γ: 70.323 ± 0.001°
• Cell volume: 2266.47 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No