Information card for entry 7160641

Structure parameters

• Formula: C36 H32 N O P
• Calculated formula: C36 H32 N O P
• Title of publication: Stereoinversion in Pd-catalyzed allylic substitution induced by modification of olefinic moiety in chiral phosphine-acrylamide ligands.
• Authors of publication: Watanabe, Kohei; Toba, Yuto; Mita, Shimpei; Kanda, Yusuke; Yagi, Toru; Kanauchi, Kento; Kumada, Manami; Yoshida, Yasushi; Kasashima, Yoshio; Takita, Ryo; Sakamoto, Masami; Mino, Takashi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 32
• Pages of publication: 7431 - 7438
• a: 8.3651 ± 0.0008 Å
• b: 13.6367 ± 0.0013 Å
• c: 25.424 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2900.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No