Information card for entry 7159950

Structure parameters

• Formula: C27 H30 F N O4 S
• Calculated formula: C27 H30 F N O4 S
• SMILES: S(=O)(=O)(N1CC(=C2C(=C)C[C@H]([C@]2(C1)C)C(=O)OCC)Cc1ccc(F)cc1)c1ccc(cc1)C.S(=O)(=O)(N1CC(=C2C(=C)C[C@@H]([C@@]2(C1)C)C(=O)OCC)Cc1ccc(F)cc1)c1ccc(cc1)C
• Title of publication: Palladium catalyzed stereoselective intramolecular [3 + 2] cycloaddition reactions of (<i>E</i>) & (<i>Z</i>)-ene-vinylidenecyclopropanes.
• Authors of publication: Ning, Chao; Yu, Zi-Qi; Wei, Yin; Shi, Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 22
• Pages of publication: 4445 - 4449
• a: 8.8399 ± 0.0003 Å
• b: 10.9638 ± 0.0005 Å
• c: 14.662 ± 0.0006 Å
• α: 71.065 ± 0.001°
• β: 82.388 ± 0.001°
• γ: 67.804 ± 0.001°
• Cell volume: 1244.45 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No