Information card for entry 4034479

Structure parameters

• Formula: C25 H26 O5 S
• Calculated formula: C25 H26 O5 S
• SMILES: S(=O)(=O)([C@H]1[C@@H](c2c(c(OC)c(OC)cc2C1)OC)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)([C@@H]1[C@H](c2c(c(OC)c(OC)cc2C1)OC)c1ccccc1)c1ccc(C)cc1
• 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: 11.9401 ± 0.0005 Å
• b: 11.1292 ± 0.0005 Å
• c: 17.5921 ± 0.0007 Å
• α: 90°
• β: 102.577 ± 0.002°
• γ: 90°
• Cell volume: 2281.61 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No