Information card for entry 7240449

Structure parameters

• Formula: C35 H35 N O5
• Calculated formula: C35 H35 N O5
• SMILES: O1O[C@@H]2[C@H]([C@H](/C(=N\OC3([C@@H](C(=O)OC/C=C/c4ccccc4)C2=C[C@@H]1c1ccccc1)CC3)C)C)c1ccccc1.O1O[C@H]2[C@@H]([C@@H](/C(=N\OC3([C@H](C(=O)OC/C=C/c4ccccc4)C2=C[C@H]1c1ccccc1)CC3)C)C)c1ccccc1
• Title of publication: An Yb(OTf)3 and visible light relay catalyzed [3 + 2] cycloaddition/[3,3]-rearrangement/[4 + 2] cycloaddition in one pot to prepare oxazonine-fused endoperoxides
• Authors of publication: Ma, Xiao-Pan; Nong, Cai-Mei; Liang, Yu-Feng; Xu, Pei-Pei; Guo, Xiu-Yun; Liang, Cui; Pan, Cheng-Xue; Su, Gui-Fa; Mo, Dong-Liang
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 12
• Pages of publication: 3827 - 3834
• a: 9.3207 ± 0.0008 Å
• b: 10.8786 ± 0.0012 Å
• c: 14.8658 ± 0.001 Å
• α: 95.037 ± 0.007°
• β: 96.282 ± 0.006°
• γ: 100.049 ± 0.008°
• Cell volume: 1466.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No