Information card for entry 4034484

Structure parameters

• Formula: C28 H22 O3 S
• Calculated formula: C28 H22 O3 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)C(=C\c1ccc(c2ccccc2)cc1)\C(=O)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: 14.5709 ± 0.0016 Å
• b: 8.0748 ± 0.0008 Å
• c: 18.602 ± 0.002 Å
• α: 90°
• β: 91.042 ± 0.005°
• γ: 90°
• Cell volume: 2188.3 ± 0.4 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: 0.0575
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No