Information card for entry 4516014

Structure parameters

• Formula: C27 H32 N0 O3 S
• Calculated formula: C27 H32 O3 S
• SMILES: S(=O)(=O)(C(c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1
• Title of publication: Catalyst-Free 1,6-Conjugate Addition/Aromatization/Sulfonylation of <i>para</i>-Quinone Methides: Facile Access to Diarylmethyl Sulfones.
• Authors of publication: Liu, Teng; Liu, Jianjun; Xia, Shubiao; Meng, Jie; Shen, Xianfu; Zhu, Xiufang; Chen, Wenchang; Sun, Chengke; Cheng, Feixiang
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 1409 - 1415
• a: 12.43 ± 0.004 Å
• b: 9.127 ± 0.003 Å
• c: 21.477 ± 0.007 Å
• α: 90°
• β: 90.584 ± 0.008°
• γ: 90°
• Cell volume: 2436.4 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2008
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No