Information card for entry 4106078

Structure parameters

• Formula: C24 H19 N O
• Calculated formula: C24 H19 N O
• SMILES: O=N1=C(C(C1c1ccccc1)=C/C=C/c1ccccc1)c1ccccc1
• Title of publication: Copper-Catalyzed Tandem [2,3]-Rearrangement and 6π-3-Azatriene Electrocyclization in (E)-O-Propargylic α,β-Unsaturated Oximes
• Authors of publication: Itaru Nakamura; Dong Zhang; Masahiro Terada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6862 - 6862
• a: 12.635 ± 0.004 Å
• b: 14.492 ± 0.004 Å
• c: 19.962 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3655.2 ± 1.9 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.42
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No