Information card for entry 1550529

Structure parameters

• Formula: C28 H24 N2 O7 S
• Calculated formula: C28 H24 N2 O7 S
• SMILES: S(=O)(=O)(n1c2CCC(=O)C[C@H](COC(=O)c3ccc(N(=O)=O)cc3)c2c2ccccc12)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: 9.68936 ± 0.00019 Å
• b: 16.6569 ± 0.0004 Å
• c: 15.2343 ± 0.0003 Å
• α: 90°
• β: 94.933 ± 0.002°
• γ: 90°
• Cell volume: 2449.63 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No