Information card for entry 4034476

Structure parameters

• Formula: C29 H30 O4 S
• Calculated formula: C29 H30 O4 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)C1=C(c2cc(OC)c(OC)cc2C1C1CCCC1)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: 11.8975 ± 0.0005 Å
• b: 14.838 ± 0.0007 Å
• c: 14.1035 ± 0.0007 Å
• α: 90°
• β: 94.87 ± 0.001°
• γ: 90°
• Cell volume: 2480.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No