Information card for entry 4022172

Structure parameters

• Chemical name: (S~Fc~,S~S~)-2-(N-tosyl-1-amino-2-cyclohexyl)-1-tert-butylsulfinylferrocene
• Formula: C28 H37 Fe N O3 S2
• Calculated formula: C28 H37 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](NS(=O)(=O)c1ccc(cc1)C)C1CCCCC1
• 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: 11.8067 ± 0.0004 Å
• b: 11.8067 ± 0.0004 Å
• c: 19.3721 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2700.43 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No