Information card for entry 1555893

Structure parameters

• Formula: C20 H17 Fe N
• Calculated formula: C20 H17 Fe N
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nc(c2ccccc2c1)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Bidentate Directing-Enabled, Traceless Heterocycle Synthesis: Cobalt-Catalyzed Access to Isoquinolines.
• Authors of publication: Zhou, Shuguang; Wang, Mingyang; Wang, Lili; Chen, Kehao; Wang, Jinhu; Song, Chao; Zhu, Jin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5632 - 5635
• a: 18.249 ± 0.004 Å
• b: 7.4323 ± 0.0015 Å
• c: 22.242 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3016.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No