Information card for entry 4033635

Structure parameters

• Formula: C20 H15 N3 O
• Calculated formula: C20 H15 N3 O
• SMILES: O=C(c1ccccc1)Cc1n(c2ncccn2)c2c(c1)cccc2
• Title of publication: Ruthenium(II)-Catalyzed C-H Acylmethylation between (Hetero)arenes and α-Cl Ketones/Sulfoxonium Ylides.
• Authors of publication: Li, Huihui; Wu, Chenglin; Liu, Hong; Wang, Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13262 - 13275
• a: 11.527 ± 0.005 Å
• b: 8.015 ± 0.003 Å
• c: 17.6 ± 0.007 Å
• α: 90°
• β: 103.109 ± 0.009°
• γ: 90°
• Cell volume: 1583.7 ± 1.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1625
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No