Information card for entry 1506513

Structure parameters

• Formula: C13 H16 Fe O S
• Calculated formula: C13 H16 Fe O S
• SMILES: [Fe]12345678([c]9(S(=O)C(C)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: The isopropylsulfinyl group: a useful chiral controller for the asymmetric aziridination of sulfinylimines and the organocatalytic allylation of hydrazones.
• Authors of publication: Fernández, Inmaculada; Valdivia, Victoria; Gori, Beatrice; Alcudia, Felipe; Alvarez, Eleuterio; Khiar, Noureddine
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 1307 - 1310
• a: 5.9295 ± 0.0006 Å
• b: 12.3312 ± 0.0012 Å
• c: 16.883 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1234.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.055
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No