Information card for entry 4034475

Structure parameters

• Formula: C30 H25 F O4 S
• Calculated formula: C30 H25 F O4 S
• SMILES: C1(=C(c2c(C1c1ccc(cc1)F)cc(c(c2)OC)OC)c1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Synthesis of 2-Sulfonyl Indenes and Indanes.
• Authors of publication: Chang, Meng-Yang; Wu, Yan-Shin; Tsai, Yu-Lin; Chen, Hsing-Yin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11699 - 11723
• a: 14.241 ± 0.002 Å
• b: 11.0536 ± 0.0015 Å
• c: 15.619 ± 0.002 Å
• α: 90°
• β: 96.543 ± 0.004°
• γ: 90°
• Cell volume: 2442.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1087
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No