Information card for entry 4034635

Structure parameters

• Chemical name: (R,Rp)-N,N-dimethyl-1-(2-phenylferrocenyl)ethan-1-amine - phenol (1/1)
• Formula: C26 H29 Fe N O
• Calculated formula: C26 H29 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[c]6([c]59c1ccccc1)[C@H](N(C)C)C)[cH]1[cH]7[cH]3[cH]4[cH]81.Oc1ccccc1
• Title of publication: Diastereoselective Pd-Catalyzed C-H Arylation of Ferrocenylmethanamines with Arylboronic Acids or Pinacol Esters.
• Authors of publication: Plevová, Kristína; Mudráková, Brigita; Rakovský, Erik; Šebesta, Radovan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 7312 - 7319
• a: 9.02944 ± 0.00009 Å
• b: 10.3803 ± 0.0002 Å
• c: 23.2249 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2176.83 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0309
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No