Information card for entry 1574054

Structure parameters

• Formula: C29 H28 N2 O4 S
• Calculated formula: C29 H28 N2 O4 S
• SMILES: S(=O)(=O)(N1c2c([C@@H]3[C@]4(c5ccccc5N(C)C4=O)[C@H](O)C=C3[C@@H]1CC)cccc2)c1ccc(C)cc1.S(=O)(=O)(N1c2c([C@H]3[C@@]4(c5ccccc5N(C)C4=O)[C@@H](O)C=C3[C@H]1CC)cccc2)c1ccc(C)cc1
• Title of publication: Palladium-catalysed asymmetric cascade transformations of 4-alken-2-ynyl carbonates to construct complex frameworks.
• Authors of publication: He, Ze-Liang; Li, Li; Chen, Zhi-Chao; Du, Wei; Chen, Ying-Chun
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 3124 - 3129
• a: 7.4687 ± 0.0015 Å
• b: 12.636 ± 0.002 Å
• c: 14.057 ± 0.003 Å
• α: 86.841 ± 0.007°
• β: 76.742 ± 0.007°
• γ: 75.308 ± 0.007°
• Cell volume: 1249 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.1265
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.2626
• Weighted residual factors for all reflections included in the refinement: 0.2881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No