Information card for entry 1550913

Structure parameters

• Formula: C26 H18 N2 O3
• Calculated formula: C26 H18 N2 O3
• SMILES: O1C(c2c3c(ccc2)cccc3)=CC(=NC1c1ccc(N(=O)=O)cc1)c1ccccc1
• Title of publication: Au-Catalyzed Skeletal Rearrangement of O-Propargylic Oximes via N-O Bond Cleavage with the Aid of a Brønsted Base Cocatalyst
• Authors of publication: Shiga, Keigo; Gridnev, Ilya D.; Terada, Masahiro; Nakamura, Itaru
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 22.596 ± 0.003 Å
• b: 3.8694 ± 0.0005 Å
• c: 22.166 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1938 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No