Information card for entry 1559214

Structure parameters

• Formula: C21 H23 Cl2 N O3
• Calculated formula: C21 H23 Cl2 N O3
• SMILES: [nH]1c(=O)c2ccc(cc2c(c1c1ccccc1)CCCCO)OC.C(Cl)Cl
• Title of publication: Ruthenium-catalyzed cascade C-H activation/annulation of N-alkoxybenzamides: reaction development and mechanistic insight
• Authors of publication: Song, Liangliang; Zhang, Xiaoyong; Tang, Xiao; Van Meervelt, Luc; Van der Eycken, Johan; Harvey, Jeremy; Van der Eycken, Erik V.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 8.9486 ± 0.0005 Å
• b: 9.5948 ± 0.0004 Å
• c: 12.8823 ± 0.0006 Å
• α: 82.687 ± 0.004°
• β: 71.563 ± 0.004°
• γ: 87.665 ± 0.004°
• Cell volume: 1040.77 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No