Information card for entry 4022174

Structure parameters

• Chemical name: (S~Fc~,S~S~,S)-2-(N-carbamoyl-1-amino-1-phenyl)-1-t-butylsulfinylferrocene
• Formula: C26 H33 Fe N O3 S
• Calculated formula: C26 H33 Fe N O3 S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[c]49[C@H](c1ccccc1)NC(=O)OC(C)(C)C)S(=O)C(C)(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 17.7483 ± 0.0014 Å
• b: 19.5715 ± 0.0016 Å
• c: 22.6086 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7853.3 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0496
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No