Information card for entry 4037210

Structure parameters

• Formula: C23 H22 Fe N2 O4 S
• Calculated formula: C23 H22 Fe N2 O4 S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]4[c]3([cH]29)[C@H]([C@@]1(C(=O)OC)N=C(SC1)c1ccccc1)CN(=O)=O)[cH]1[cH]8[cH]5[cH]6[cH]71
• 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: 10.261 ± 0.002 Å
• b: 9.2285 ± 0.0018 Å
• c: 11.932 ± 0.003 Å
• α: 90°
• β: 112.594 ± 0.003°
• γ: 90°
• Cell volume: 1043.2 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No