Information card for entry 4028197

Structure parameters

• Formula: C26 H20 N2 O
• Calculated formula: C26 H20 N2 O
• SMILES: N(C(=O)c1ccccc1)(c1ccccc1)C(=N\c1ccccc1)/c1ccccc1
• Title of publication: Mechanistic Insight into Self-Propagation of Organo-Mediated Beckmann Rearrangement: A Combined Experimental and Computational Study
• Authors of publication: Na An; Bo-Xue Tian; Hong-Jun Pi; Leif A. Eriksson; Wei-Ping Deng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4297 - 4302
• a: 10.922 ± 0.003 Å
• b: 20.287 ± 0.006 Å
• c: 9.3 ± 0.003 Å
• α: 90°
• β: 97.478 ± 0.004°
• γ: 90°
• Cell volume: 2043.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No