Information card for entry 4123253

Structure parameters

• Formula: C23 H20 N2 O
• Calculated formula: C23 H20 N2 O
• SMILES: c1(=O)c(c(c2c(cccc2n1C)c1c(cccn1)C)c1ccccc1)C
• Title of publication: Rh-Catalyzed Decarbonylative Coupling with Alkynes via C-C Activation of Isatins.
• Authors of publication: Zeng, Rong; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 4
• Pages of publication: 1408 - 1411
• a: 13.9808 ± 0.0005 Å
• b: 14.997 ± 0.0005 Å
• c: 17.3046 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3628.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No