Information card for entry 1543339

Structure parameters

• Formula: C35 H38 Fe N3 O P
• Calculated formula: C35 H38 Fe N3 O P
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[c]3(P(c1ccccc1)c1ccccc1)[c]49[C@H](N(C)c1nc2c(n1C)cccc2)C)[cH]1[cH]5[cH]6[cH]7[cH]81.OCC
• Title of publication: Chiral Ferrocenyl P,N-Ligands for Palladium-Catalyzed Asymmetric Formal [3 + 2] Cycloaddition of Propargylic Esters with β-Ketoesters: Access to Functionalized Chiral 2,3-Dihydrofurans.
• Authors of publication: Zhou, Yong; Zhu, Fu-Lin; Liu, Zhen-Ting; Zhou, Xiao-Mao; Hu, Xiang-Ping
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2734 - 2737
• a: 10.678 ± 0.002 Å
• b: 10.701 ± 0.002 Å
• c: 27.346 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3124.7 ± 1.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No