Information card for entry 1550530

Structure parameters

• Formula: C22 H21 N O4 S
• Calculated formula: C22 H21 N O4 S
• SMILES: S(=O)(=O)(n1c2ccccc2c2c1C[C@H](C)[C@@H]1OC(=O)[C@H]2C1)c1ccc(C)cc1.S(=O)(=O)(n1c2ccccc2c2c1C[C@@H](C)[C@H]1OC(=O)[C@@H]2C1)c1ccc(C)cc1
• 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: 13.78 ± 0.003 Å
• b: 9.3801 ± 0.0019 Å
• c: 14.41 ± 0.003 Å
• α: 90°
• β: 92.893 ± 0.004°
• γ: 90°
• Cell volume: 1860.2 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0629
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No