Information card for entry 4022171

Structure parameters

• Chemical name: (S~Fc~,S~S~,S)-2-(N-tosyl-1-aminoethyl)-1-t-butylsulfinylferrocene
• Formula: C23 H29 Fe N O3 S2
• Calculated formula: C23 H29 Fe N O3 S2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[c]81S(=O)C(C)(C)C)[C@H](C)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: Diastereoselective Addition of Enantiopure Lithium tert-Butylsulfinylferrocene to Imines
• Authors of publication: Guillaume Grach; Jana Sopkova-de Oliveira Santos; Jean-François Lohier; Ljubica Mojovic; Nelly Plé; Alain Turck; Vincent Reboul; Patrick Metzner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9572 - 9579
• a: 9.7869 ± 0.0004 Å
• b: 11.2474 ± 0.0004 Å
• c: 10.5714 ± 0.0004 Å
• α: 90°
• β: 102.571 ± 0.002°
• γ: 90°
• Cell volume: 1135.78 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No