Information card for entry 4034517

Structure parameters

• Formula: C30 H22 F2 N2 O3 S
• Calculated formula: C30 H22 F2 N2 O3 S
• SMILES: Fc1ccc(/N=N/C2(O/C(=C(\S(=O)(=O)c3ccc(F)cc3)c3ccccc3)c3c2cccc3)C2CC2)cc1
• 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: 8.923 ± 0.0007 Å
• b: 10.5859 ± 0.0009 Å
• c: 14.8151 ± 0.0012 Å
• α: 75.045 ± 0.001°
• β: 78.478 ± 0.001°
• γ: 89.563 ± 0.002°
• Cell volume: 1323.33 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1719
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No