Information card for entry 1555034

Structure parameters

• Formula: C25 H27 Fe N O3 S
• Calculated formula: C25 H27 Fe N O3 S
• SMILES: [cH]12[c]34[c]5([Fe]6789%1013([c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[cH]2[cH]5%10)N(C=CC4=O)S(=O)(=O)c1ccc(C)cc1
• Title of publication: Enantioselective synthesis of planar-chiral ferrocene-fused 4-pyridones and their application in construction of pyridine-based organocatalyst library.
• Authors of publication: Ogasawara, Masamichi; Wada, Shiro; Isshiki, Erika; Kamimura, Takumi; Yanagisawa, Akira; Takahashi, Tamotsu; Yoshida, Kazuhiro
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2286 - 2289
• a: 15.0789 ± 0.0011 Å
• b: 8.6357 ± 0.0007 Å
• c: 18.2167 ± 0.0014 Å
• α: 90°
• β: 106.122 ± 0.001°
• γ: 90°
• Cell volume: 2278.8 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0452
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No