Information card for entry 1574056

Structure parameters

• Formula: C36 H32 N2 O3 S
• Calculated formula: C36 H32 N2 O3 S
• SMILES: S(=O)(=O)(N1c2c([C@@H]3C([C@H]1CCc1ccccc1)=CC(=C)[C@@]13c3ccccc3N(C1=O)C)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: 12.4257 ± 0.0006 Å
• b: 12.4257 ± 0.0006 Å
• c: 42.988 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6637.3 ± 0.8 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No