Information card for entry 4025109

Structure parameters

• Formula: C17 H17 N O
• Calculated formula: C17 H17 N O
• SMILES: c1(ccccc1)/C=C(/c1c(cccc1)/C(C)=N/O)C
• Title of publication: Easy Access to Isoquinolines and Tetrahydroquinolines from Ketoximes and Alkynes via Rhodium-Catalyzed C-H Bond Activation
• Authors of publication: Kanniyappan Parthasarathy; Chien-Hong Cheng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 9359 - 9364
• a: 8.2926 ± 0.0013 Å
• b: 10.0449 ± 0.0017 Å
• c: 17.18 ± 0.003 Å
• α: 90°
• β: 93.255 ± 0.002°
• γ: 90°
• Cell volume: 1428.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No