Information card for entry 1568912

Structure parameters

• Formula: C29 H24 Fe N4 O2
• Calculated formula: C29 H24 Fe N4 O2
• SMILES: [Fe]12345678([cH]9[c]1([cH]5[cH]6[cH]29)c1nnn(c1n1c2c(cccc2)cc1C(=O)OC)Cc1ccccc1)[cH]1[cH]3[cH]7[cH]8[cH]41
• Title of publication: Asymmetric rhodium-catalyzed click cycloaddition to access C-N axially chiral <i>N</i>-triazolyl indoles.
• Authors of publication: Zhou, Li; Li, Yankun; Li, Shunian; Shi, Zhenwei; Zhang, Xue; Tung, Chen-Ho; Xu, Zhenghu
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5182 - 5187
• a: 10.55 ± 0.0009 Å
• b: 10.051 ± 0.0008 Å
• c: 12.1412 ± 0.001 Å
• α: 90°
• β: 109.66 ± 0.004°
• γ: 90°
• Cell volume: 1212.38 ± 0.18 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: 0.0399
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No