Information card for entry 1546332

Structure parameters

• Formula: C27 H28 N2 O
• Calculated formula: C27 H28 N2 O
• SMILES: O=C(c1n(c2c(c1c1ccc(cc1)C(C)(C)C)cccc2)c1ncccc1)CCC
• Title of publication: Rh(III)-Catalyzed Carboamination of Propargyl Cycloalkanols with Arylamines via Csp2–H/Csp3–Csp3 Activation
• Authors of publication: Hu, Xinwei; Chen, Xun; Zhu, Yong; Deng, Yuanfu; Zeng, Huaqiang; Jiang, Huanfeng; Zeng, Wei
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 11.8865 ± 0.0019 Å
• b: 8.4071 ± 0.0019 Å
• c: 22.8768 ± 0.0018 Å
• α: 90 ± 0.014°
• β: 100.158 ± 0.01°
• γ: 90 ± 0.016°
• Cell volume: 2250.3 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2222
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No