Information card for entry 4033611

Structure parameters

• Formula: C27 H24 N2 O3 S
• Calculated formula: C27 H24 N2 O3 S
• SMILES: S(=O)(=O)(NN1[C@H](c2c(O[C@@H]1c1ccccc1)cccc2)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(NN1[C@@H](c2c(O[C@H]1c1ccccc1)cccc2)c1ccccc1)c1ccc(cc1)C
• Title of publication: Lewis Acid Catalyzed [4 + 2] Cycloaddition of <i>N</i>-Tosylhydrazones with <i>ortho</i>-Quinone Methides.
• Authors of publication: Wang, Chun-Ying; Han, Jia-Bin; Wang, Long; Tang, Xiang-Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 14258 - 14269
• a: 9.1662 ± 0.0002 Å
• b: 11.1972 ± 0.0002 Å
• c: 13.268 ± 0.0002 Å
• α: 109.332 ± 0.002°
• β: 95.505 ± 0.001°
• γ: 113.013 ± 0.002°
• Cell volume: 1142.22 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No