Information card for entry 7130134

Structure parameters

• Formula: C29 H29 N3 O4 S
• Calculated formula: C29 H29 N3 O4 S
• SMILES: S(=O)(=O)(N1N2[C@@H]([C@@H](CC/C(=C\C1)c1ccccc1)C(=O)OC)c1c(N=C2)cccc1)c1ccc(C)cc1.S(=O)(=O)(N1N2[C@H]([C@H](CC/C(=C\C1)c1ccccc1)C(=O)OC)c1c(N=C2)cccc1)c1ccc(C)cc1
• 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: 10.4935 ± 0.0006 Å
• b: 11.089 ± 0.0005 Å
• c: 12.2484 ± 0.0006 Å
• α: 103.579 ± 0.002°
• β: 101.602 ± 0.002°
• γ: 97.418 ± 0.002°
• Cell volume: 1333.64 ± 0.12 ų
• Cell temperature: 281 ± 2 K
• Ambient diffraction temperature: 281 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: 0.0692
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No