Information card for entry 4518886

Structure parameters

• Formula: C28 H25 N O2
• Calculated formula: C28 H25 N O2
• SMILES: N1([C@H]2Oc3ccc4ccccc4c3C[C@]2(Cc2ccccc12)CO)Cc1ccccc1.N1([C@@H]2Oc3ccc4ccccc4c3C[C@@]2(Cc2ccccc12)CO)Cc1ccccc1
• Title of publication: syn-Selective Construction of Fused Heterocycles by Catalytic Reductive Tandem Functionalization of N-Heteroarenes
• Authors of publication: Yang, Jian; Zhao, He; Tan, Zhenda; Cao, Liang; Jiang, Huanfeng; Ci, Chenggang; Dixneuf, Pierre H.; Zhang, Min
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 9271 - 9278
• a: 18.627 ± 0.003 Å
• b: 6.7071 ± 0.0012 Å
• c: 17.181 ± 0.004 Å
• α: 90°
• β: 95.763 ± 0.016°
• γ: 90°
• Cell volume: 2135.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.185
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No