Information card for entry 1554865

Structure parameters

• Formula: C24 H22 N2 O9 S
• Calculated formula: C24 H22 N2 O9 S
• SMILES: S1(=O)(=O)Oc2ccccc2C(=N1)[C@H]1[C@H](CC([C@@H]1c1cc(N(=O)=O)ccc1)(C(=O)OC)C(=O)OC)C=C
• Title of publication: Palladium-catalyzed diastereo- and enantioselective formal [3 + 2] cycloaddition of vinyl cyclopropanes with cyclic 1-azadienes
• Authors of publication: Zhou, Qing; Chen, Bo; Huang, Xiao-Bing; Zeng, Ya-Li; Chu, Wen-Dao; He, Long; Liu, Quan-Zhong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 1891
• a: 12.2161 ± 0.0005 Å
• b: 12.5468 ± 0.0005 Å
• c: 16.7879 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2573.13 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No