Information card for entry 1550527

Structure parameters

• Formula: C21 H19 N O4 S
• Calculated formula: C21 H19 N O4 S
• SMILES: S(=O)(=O)(n1c2c(c3c1cccc3)[C@@H]1C[C@@H](OC1=O)CC2)c1ccc(cc1)C.S(=O)(=O)(n1c2c(c3c1cccc3)[C@H]1C[C@H](OC1=O)CC2)c1ccc(cc1)C
• Title of publication: Metal-Free Alkene Carbooxygenation Following Tandem Intramolecular Alkoxylation/Claisen Rearrangement: Stereocontrolled Access to Bridged [4.2.1] Lactones
• Authors of publication: Li, Long; Zhu, Xin-Qi; Zhang, Ying-Qi; Bu, Hao-Zhen; Yuan, Peng; Chen, Jinyu; Su, Jingyi; Deng, Xianming; Ye, Long-Wu
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.07481 ± 0.00016 Å
• b: 15.022 ± 0.0002 Å
• c: 12.762 ± 0.0002 Å
• α: 90°
• β: 99.1959 ± 0.0016°
• γ: 90°
• Cell volume: 1717.38 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0403
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No