Information card for entry 1555807

Structure parameters

• Formula: C19 H20 N2 O3
• Calculated formula: C19 H20 N2 O3
• SMILES: c1(=O)c(c(c2c3n1CCc3c(cc2)C)CC(=O)OCCCC)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: 10.6778 ± 0.0012 Å
• b: 15.1304 ± 0.0017 Å
• c: 20.376 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3291.9 ± 0.6 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0379
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No