Information card for entry 7155200

Structure parameters

• Formula: C41 H42 N P
• Calculated formula: C41 H42 N P
• SMILES: c1(c2ccccc2ccc1P(c1ccccc1)c1ccccc1)N(C12CC3CC(C1)CC(C2)C3)CCCc1ccccc1
• Title of publication: Chiral N-1-adamantyl-N-trans-cinnamylaniline type ligands: synthesis and application to palladium-catalyzed asymmetric allylic alkylation of indoles.
• Authors of publication: Mino, Takashi; Nishikawa, Kenji; Asano, Moeko; Shima, Yamato; Ebisawa, Toshibumi; Yoshida, Yasushi; Sakamoto, Masami
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 31
• Pages of publication: 7509 - 7519
• a: 10.5997 ± 0.0003 Å
• b: 14.5202 ± 0.0004 Å
• c: 21.027 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3236.26 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No