Information card for entry 4037209

Structure parameters

• Formula: C23 H22 Fe N2 O4 S
• Calculated formula: C23 H22 Fe N2 O4 S
• SMILES: [Fe]12345678([c]9([cH]8[cH]7[cH]1[cH]29)[C@@H]([C@@]1(CSC(c2ccccc2)=N1)C(=O)OC)CN(=O)=O)[cH]1[cH]4[cH]5[cH]6[cH]31
• Title of publication: Ligand-Controlled Stereodivergent, Enantioselective Conjugate Addition of 2-Oxazoline- and 2-Thiazoline-4-carboxylate to Nitroalkene Catalyzed by Chiral Copper Complexes.
• Authors of publication: Matsuda, Yukiko; Koizumi, Akihiro; Haraguchi, Ryosuke; Fukuzawa, Shin-Ichi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7939 - 7944
• a: 5.8776 ± 0.0009 Å
• b: 16.487 ± 0.003 Å
• c: 21.673 ± 0.004 Å
• α: 90°
• β: 90 ± 0.003°
• γ: 90°
• Cell volume: 2100.2 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No