Information card for entry 4032709

Structure parameters

• Formula: C26 H27 Fe N O3
• Calculated formula: C26 H27 Fe N O3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C@@H](CC(=O)C)[C@]1(N=C(CC1)c1ccccc1)C(=O)OC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Chiral Silver Complex-Catalyzed Diastereoselective and Enantioselective Michael Addition of 1-Pyrroline-5-carboxylates to α-Enones.
• Authors of publication: Koizumi, Akihiro; Harada, Masato; Haraguchi, Ryosuke; Fukuzawa, Shin-Ichi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 17
• Pages of publication: 8927 - 8932
• a: 6.0771 ± 0.0002 Å
• b: 8.0868 ± 0.0003 Å
• c: 21.8099 ± 0.0009 Å
• α: 90°
• β: 94.06 ± 0.007°
• γ: 90°
• Cell volume: 1069.14 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No