Information card for entry 4134370

Structure parameters

• Formula: C16 H16 O2 S
• Calculated formula: C16 H16 O2 S
• SMILES: S(=O)(=O)(C1CC(c2ccccc2)C1)c1ccccc1
• Title of publication: Polarity-Reversal Strategy for Functionalization of Electrophilic Strained Molecules via Light-Driven Cobalt Catalysis.
• Authors of publication: Ociepa, Micha; Wierzba, Aleksandra J.; Turkowska, Joanna; Gryko, Dorota
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 11.02997 ± 0.00009 Å
• b: 5.8365 ± 0.00006 Å
• c: 21.1485 ± 0.0002 Å
• α: 90°
• β: 92.4068 ± 0.0008°
• γ: 90°
• Cell volume: 1360.26 ± 0.02 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0347
• Diffraction radiation wavelength: 1.54184 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No