Information card for entry 4034565

Structure parameters

• Formula: C16 H16 O6 S
• Calculated formula: C16 H16 O6 S
• SMILES: S(=O)(=O)(C1C=C(C(=C(O)\OCC)\C=1)C(=O)OC)c1ccccc1
• Title of publication: Acid-Induced Liberation of Polysubstituted Cyclopentadiene Ligands from Cyclopentadienyl Cobalt: A [2 + 2 + 1] Cycloaddition Route toward 1,2,4-Trisubstituted Cyclopentadienes.
• Authors of publication: Qin, Pengjin; Holland, Ryan L.; Bunker, Kevin D.; O'Connor, Joseph M; Baldridge, Kim K.; Rheingold, Arnold L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13992 - 14004
• a: 21.15 ± 0.003 Å
• b: 9.7675 ± 0.0013 Å
• c: 16.065 ± 0.002 Å
• α: 90°
• β: 104.705 ± 0.002°
• γ: 90°
• Cell volume: 3210 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No