Information card for entry 7115579

Structure parameters

• Formula: C28 H22 N2
• Calculated formula: C28 H22 N2
• SMILES: n1(c(c(c(c1c1ccccc1)c1ccccc1)C)c1ccccc1)c1ncccc1
• Title of publication: Pd-Catalyzed [3+2] cycloaddition of ketoimines with alkynes via directed sp3 C-H bond activation
• Authors of publication: Ying Xie; Tengfei Chen; Shaomin Fu; Xing-Shu Li; Yuanfu Deng; Huanfeng Jiang; Wei Zeng
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10699
• a: 12.208 ± 0.002 Å
• b: 9.4997 ± 0.0019 Å
• c: 19.3 ± 0.007 Å
• α: 90°
• β: 109.62 ± 0.03°
• γ: 90°
• Cell volume: 2108.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1203
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No