Information card for entry 4105587

Structure parameters

• Formula: C18 H15 N O
• Calculated formula: C18 H15 N O
• SMILES: n12c3ccccc3c(C=O)c1c1ccccc1CCC2
• Title of publication: Intramolecular Oxidative C-H Coupling for Medium-Ring Synthesis
• Authors of publication: Didier G. Pintori; Michael F. Greaney
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1209 - 1211
• a: 8.6927 ± 0.0005 Å
• b: 14.146 ± 0.0007 Å
• c: 11.0283 ± 0.0006 Å
• α: 90°
• β: 101.858 ± 0.006°
• γ: 90°
• Cell volume: 1327.18 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No