Information card for entry 1574055

Structure parameters

• Formula: C28 H20 F3 N O2
• Calculated formula: C28 H20 F3 N O2
• SMILES: O1c2c([C@H]3[C@H](C(=C=C(c4ccccc4)C(F)(F)F)[C@]43c3ccccc3N(C)C4=O)C1)cccc2.O1c2c([C@@H]3[C@@H](C(=C=C(c4ccccc4)C(F)(F)F)[C@@]43c3ccccc3N(C)C4=O)C1)cccc2
• 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: 9.9196 ± 0.001 Å
• b: 9.9973 ± 0.0009 Å
• c: 11.8824 ± 0.0011 Å
• α: 91.791 ± 0.004°
• β: 104.104 ± 0.004°
• γ: 102.384 ± 0.003°
• Cell volume: 1111.91 ± 0.18 ų
• Cell temperature: 227 ± 2 K
• Ambient diffraction temperature: 227 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: 0.1065
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No