Information card for entry 1555805

Structure parameters

• Formula: C20 H16 N2
• Calculated formula: C20 H16 N2
• SMILES: N12CCc3cccc(c13)C(C)=C(c1ccccc1)/C2=C/C#N
• Title of publication: Rh(III)-Catalyzed Carbocyclization of 3-(Indolin-1-yl)-3-oxopropanenitriles with Alkynes and Alkenes through C-H Activation.
• Authors of publication: Zhou, Tao; Wang, Yanwei; Li, Bin; Wang, Baiquan
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 5066 - 5069
• a: 11.17 ± 0.002 Å
• b: 16.077 ± 0.003 Å
• c: 8.4209 ± 0.0018 Å
• α: 90°
• β: 108.359 ± 0.004°
• γ: 90°
• Cell volume: 1435.3 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No