Information card for entry 4127878

Structure parameters

• Formula: C18 H15 N O3
• Calculated formula: C18 H15 N O3
• SMILES: O(c1nc(c(c2c1cccc2)C(=O)OC)c1ccccc1)C
• Title of publication: Flow Rhodaelectro-Catalyzed Alkyne Annulations by Versatile C-H Activation: Mechanistic Support for Rhodium(III/IV).
• Authors of publication: Kong, Wei-Jun; Finger, Lars H.; Messinis, Antonis M.; Kuniyil, Rositha; Oliveira, João C A; Ackermann, Lutz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17198 - 17206
• a: 10.8366 ± 0.0009 Å
• b: 7.2939 ± 0.0005 Å
• c: 18.1455 ± 0.0014 Å
• α: 90°
• β: 103.068 ± 0.003°
• γ: 90°
• Cell volume: 1397.1 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.038
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No