Information card for entry 4513997

Structure parameters

• Formula: C15 H13 N O
• Calculated formula: C15 H13 N O
• SMILES: O=C1NCC(c2c1cccc2)c1ccccc1
• Title of publication: Rh(III)-Catalyzed Aryl and Alkenyl C–H Bond Addition to Diverse Nitroalkenes
• Authors of publication: Potter, Tyler J.; Kamber, David N.; Mercado, Brandon Q.; Ellman, Jonathan A.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 150
• a: 10.2112 ± 0.0007 Å
• b: 7.7666 ± 0.0005 Å
• c: 27.5135 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2182 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0302
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No