Information card for entry 7159710

Structure parameters

• Formula: C38 H44 N O4 P S
• Calculated formula: C38 H44 N O4 P S
• SMILES: P1(OC([C@@H]2OC(O[C@H]2C(O1)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)N(C)CCSC(C)(C)C
• 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: 9.4004 ± 0.0002 Å
• b: 9.4572 ± 0.0002 Å
• c: 22.4551 ± 0.0004 Å
• α: 82.188 ± 0.002°
• β: 80.662 ± 0.002°
• γ: 60.116 ± 0.001°
• Cell volume: 1704.38 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No