Information card for entry 4034486

Structure parameters

• Formula: C22 H17 N O2 S
• Calculated formula: C22 H17 N O2 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)c1c(nc2c(c1)cccc2)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: 12.5407 ± 0.0014 Å
• b: 5.3966 ± 0.0006 Å
• c: 25.05 ± 0.003 Å
• α: 90°
• β: 93.281 ± 0.003°
• γ: 90°
• Cell volume: 1692.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No