Information card for entry 7159247

Structure parameters

• Formula: C18 H26 O4 S
• Calculated formula: C18 H26 O4 S
• SMILES: S(=O)(=O)(C1CCCCCCC1)CCC(=O)OCc1ccccc1
• Title of publication: Photocatalytic synthesis of alkyl-alkyl sulfones <i>via</i> direct C(sp³)-H bond functionalization.
• Authors of publication: Lu, Wen-Hua; Yang, Dan; Wang, Guo-Qin; Wang, Ting; Zhou, Yuan-Xia; Jing, Lin-Hai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2822 - 2827
• a: 9.8033 ± 0.0006 Å
• b: 19.8092 ± 0.0009 Å
• c: 9.7119 ± 0.0007 Å
• α: 90°
• β: 114.003 ± 0.008°
• γ: 90°
• Cell volume: 1722.9 ± 0.2 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.0633
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No