Information card for entry 7159711

Structure parameters

• Formula: C39 H45 B F4 N O4 P Pd S
• Calculated formula: C39 H45 B F4 N O4 P Pd S
• Title of publication: TADDOL-based <i>P</i>,<i>S</i>-bidentate phosphoramidite ligands in palladium-catalyzed asymmetric allylic substitution.
• Authors of publication: Gavrilov, Konstantin N.; Chuchelkin, Ilya V.; Firsin, Ilya D.; Trunina, Valeria M.; Gavrilov, Vladislav K.; Zheglov, Sergey V.; Fedorov, Denis A.; Tafeenko, Victor A.; Zamilatskov, Ilya A.; Zimarev, Vladislav S.; Goulioukina, Nataliya S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 538 - 549
• a: 29.2 ± 0.001 Å
• b: 29.2 ± 0.001 Å
• c: 10.1029 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7460.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 9
• Space group number: 172
• Hermann-Mauguin space group symbol: P 64
• Hall space group symbol: P 64
• Residual factor for all reflections: 0.2115
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.618
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No