Information card for entry 4034945

Structure parameters

• Formula: C16 H14 O2 S
• Calculated formula: C16 H14 O2 S
• SMILES: S(=O)(=O)(c1ccccc1)CC1=Cc2c(C1)cccc2
• Title of publication: Cu-Mediated Sulfonyl Radical-Enabled 5- exo-trig Cyclization of Alkenyl Aldehydes: Access to Sulfonylmethyl 1 H-Indenes.
• Authors of publication: Ni, Jiabin; Xue, Yu; Sun, Liping; Zhang, Ao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4598 - 4605
• a: 8.299 ± 0.003 Å
• b: 10.924 ± 0.004 Å
• c: 14.783 ± 0.005 Å
• α: 90°
• β: 98.016 ± 0.008°
• γ: 90°
• Cell volume: 1327.1 ± 0.8 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0562
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No