Information card for entry 1560842

Structure parameters

• Formula: C18 H24 O7 S
• Calculated formula: C18 H24 O7 S
• SMILES: S(=O)(=O)(c1ccc([C@H]2O[C@@H]3OC(O[C@@H]3[C@H]3OC(O[C@@H]23)(C)C)(C)C)cc1)C
• Title of publication: Photoactive Electron Donor-Acceptor Complex Platform for Ni-Mediated C(sp3)‒C(sp2) Bond Formation
• Authors of publication: Kammer, Lisa Marie; Badir, Shorouk O.; Hu, Ren-Ming; Molander, Gary A.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 13.1341 ± 0.0002 Å
• b: 5.5371 ± 0.0001 Å
• c: 15.0402 ± 0.0003 Å
• α: 90°
• β: 113.768 ± 0.002°
• γ: 90°
• Cell volume: 1001.03 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No