Information card for entry 7128722

Structure parameters

• Formula: C30 H22 O2 S
• Calculated formula: C30 H22 O2 S
• SMILES: S1(=O)(=O)c2c(C3=C(c4c(C3=C1c1ccc(cc1)C)cccc4)c1ccc(cc1)C)cccc2
• Title of publication: Ni-catalyzed non-activated C-S bond cleavage at ambient temperature for the synthesis of sulfur-containing polycyclic compounds.
• Authors of publication: Shibata, Takanori; Sekine, Ayato; Akino, Mika; Ito, Mamoru
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 72
• Pages of publication: 9048 - 9051
• a: 8.9234 ± 0.0007 Å
• b: 21.4147 ± 0.0019 Å
• c: 12.0958 ± 0.001 Å
• α: 90°
• β: 98.627 ± 0.007°
• γ: 90°
• Cell volume: 2285.3 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No