Information card for entry 4036449

Structure parameters

• Formula: C24 H24 Fe N2 O4
• Calculated formula: C24 H24 Fe N2 O4
• SMILES: [Fe]12345678([cH]9[cH]1[cH]7[cH]6[cH]39)[c]1([cH]5[cH]2[cH]8[cH]41)[C@H]([C@]1(N=C(c2ccccc2)CC1)C(=O)OC)CN(=O)=O
• Title of publication: Copper- and Silver-Catalyzed Diastereo- and Enantioselective Conjugate Addition Reaction of 1-Pyrroline Esters to Nitroalkenes: Diastereoselectivity Switch by Chiral Metal Complexes.
• Authors of publication: Koizumi, Akihiro; Kimura, Midori; Arai, Yuri; Tokoro, Yuichiro; Fukuzawa, Shin-ichi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10883 - 10891
• a: 6.0574 ± 0.001 Å
• b: 7.8021 ± 0.0013 Å
• c: 21.834 ± 0.004 Å
• α: 90°
• β: 93.715 ± 0.003°
• γ: 90°
• Cell volume: 1029.7 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0346
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No