Information card for entry 1566340

Structure parameters

• Formula: C28 H28 O3 S
• Calculated formula: C28 H28 O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CC(=C=C(c1ccccc1)C(=O)c1ccccc1)C(C)(C)C
• Title of publication: NHCs and Visible Light-mediated Photoredox Co-catalyzed 1,4-Sulfonylacylation of 1,3-Enynes for Tetrasubstituted Allenyl Ketones
• Authors of publication: Wang, Lihong; Ma, Ruiyang; Sun, Jiaqiong; Zheng, GuangFan; Zhang, Qian
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 14.1193 ± 0.0009 Å
• b: 10.6583 ± 0.0009 Å
• c: 16.1923 ± 0.0013 Å
• α: 90°
• β: 95.636 ± 0.007°
• γ: 90°
• Cell volume: 2425 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1045
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No