Information card for entry 4034516

Structure parameters

• Formula: C29 H28 Br F O3 S
• Calculated formula: C29 H28 Br F O3 S
• SMILES: BrCC/C=C1\O/C(c2ccc(F)cc12)=C(\S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C
• Title of publication: Completely Stereoselective Synthesis of Sulfonated 1,3-Dihydroisobenzofurans via Radical Multicomponent Reactions.
• Authors of publication: Shi, Hao-Nan; Huang, Min-Hua; He, Chun-Lan; Lu, Hai-Ping; Hao, Wen-Juan; Tu, Xing-Chao; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13686 - 13695
• a: 13.4214 ± 0.0012 Å
• b: 11.7864 ± 0.0011 Å
• c: 17.4141 ± 0.0015 Å
• α: 90°
• β: 92.874 ± 0.002°
• γ: 90°
• Cell volume: 2751.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1534
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No