Information card for entry 4034477

Structure parameters

• Formula: C30 H32 O5 S
• Calculated formula: C30 H32 O5 S
• SMILES: S(=O)(=O)(c1ccc(OC)cc1)C1=C(c2cc(OC)c(OC)cc2C1C1CCCCC1)c1ccccc1
• 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: 10.3709 ± 0.0018 Å
• b: 11.198 ± 0.0017 Å
• c: 12.307 ± 0.002 Å
• α: 112.885 ± 0.006°
• β: 92.332 ± 0.007°
• γ: 106.31 ± 0.006°
• Cell volume: 1245.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No