Information card for entry 1550531

Structure parameters

• Formula: C14 H12 F N O2
• Calculated formula: C14 H12 F N O2
• SMILES: Fc1cccc2c1[nH]c1c2[C@H]2C[C@H](OC2=O)CC1.Fc1cccc2c1[nH]c1c2[C@@H]2C[C@@H](OC2=O)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: 5.45155 ± 0.00015 Å
• b: 18.5193 ± 0.0004 Å
• c: 11.2116 ± 0.0003 Å
• α: 90°
• β: 102.137 ± 0.003°
• γ: 90°
• Cell volume: 1106.61 ± 0.05 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No