Information card for entry 1550528

Structure parameters

• Formula: C28 H25 N O4 S
• Calculated formula: C28 H25 N O4 S
• SMILES: S(=O)(=O)(n1c2c(ccc(c2)C)c2c1CC[C@@]1(OC(=O)[C@H]2C1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(n1c2c(ccc(c2)C)c2c1CC[C@]1(OC(=O)[C@@H]2C1)c1ccccc1)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: 12.3488 ± 0.0002 Å
• b: 9.82302 ± 0.00014 Å
• c: 19.2566 ± 0.0004 Å
• α: 90°
• β: 108.549 ± 0.002°
• γ: 90°
• Cell volume: 2214.53 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No