Information card for entry 7130135

Structure parameters

• Formula: C35 H33 N3 O4 S
• Calculated formula: C35 H33 N3 O4 S
• SMILES: S(=O)(=O)(N1N2[C@H]3[C@H](CO[C@@H]2N(c2c3cccc2)C(=O)c2ccccc2)CC/C(=C\C1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1N2[C@@H]3[C@@H](CO[C@H]2N(c2c3cccc2)C(=O)c2ccccc2)CC/C(=C\C1)c1ccccc1)c1ccc(cc1)C
• Title of publication: A new type of δ-vinylvalerolactone for palladium-catalyzed cycloaddition: synthesis of nine-membered heterocycles
• Authors of publication: Li, Kuan; Yang, Sen; Zheng, Bing; Wang, Wei; Wu, Yongjun; Li, Jing; Guo, Hongchao
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.6278 ± 0.0017 Å
• b: 12.64 ± 0.002 Å
• c: 13.195 ± 0.002 Å
• α: 105.423 ± 0.003°
• β: 92.048 ± 0.003°
• γ: 103.57 ± 0.004°
• Cell volume: 1496.5 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No