Information card for entry 4086431

Structure parameters

• Formula: C18 H12 O2
• Calculated formula: C18 H12 O2
• SMILES: O(c1cc2c(cc1)C(N(C2=O)c1ccccc1C)=C)C
• Title of publication: Rhodium-Catalyzed Cyclocarbonylation of Ketimines via C‒H Bond Activation
• Authors of publication: Gao, Bao; Liu, Song; Lan, Yu; Huang, Hanmin
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1480
• a: 14.4047 ± 0.0019 Å
• b: 7.1775 ± 0.001 Å
• c: 14.602 ± 0.002 Å
• α: 90°
• β: 110.212 ± 0.002°
• γ: 90°
• Cell volume: 1416.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No