Information card for entry 7130015

Structure parameters

• Formula: C24 H27 N O8
• Calculated formula: C24 H27 N O8
• SMILES: O(c1cc(cc(OC)c1OC)[C@H]1N2O[C@@H](C(CC1)(C(=O)OC)C(=O)OC)c1c2cccc1)C.O(c1cc(cc(OC)c1OC)[C@@H]1N2O[C@H](C(CC1)(C(=O)OC)C(=O)OC)c1c2cccc1)C
• Title of publication: Diastereoselective synthesis of tetrahydrobenzo[b]azocines by Lu(OTf)3-catalyzed [4+4] cycloaddition of donor–acceptor cyclobutanes with anthranils
• Authors of publication: Hou, Meifeng; Li, Jiajun; Rao, Fucai; Chen, Zuliang; Wei, Yingjing
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.58 ± 0.0012 Å
• b: 12.0838 ± 0.0015 Å
• c: 19.887 ± 0.003 Å
• α: 90°
• β: 95.438 ± 0.013°
• γ: 90°
• Cell volume: 2291.8 ± 0.5 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1146
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No