Information card for entry 7705725

Structure parameters

• Formula: C21 H21 N3
• Calculated formula: C21 H21 N3
• SMILES: N1c2ccccc2CNc2c(CNc3c(cccc3)C1)cccc2
• Title of publication: Aza-crown compounds synthesised by the self-condensation of 2-amino-benzyl alcohol over a pincer ruthenium catalyst and applied in the transfer hydrogenation of ketones.
• Authors of publication: Zhang, Shanshan; Wang, Zheng; Cao, Qianrong; Yue, Erlin; Liu, Qingbin; Ma, Yanping; Liang, Tongling; Sun, Wen-Hua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 44
• Pages of publication: 15821 - 15827
• a: 4.854 ± 0.001 Å
• b: 21.542 ± 0.004 Å
• c: 15.408 ± 0.003 Å
• α: 90°
• β: 92.6 ± 0.03°
• γ: 90°
• Cell volume: 1609.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• 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: 0.0717
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No