Information card for entry 1573983

Structure parameters

• Formula: C20 H24 Br N O2
• Calculated formula: C20 H24 Br N O2
• SMILES: Brc1ccc(C(=O)/N=C/2[C@@](OC)(C=C(C(C)(C)C)C=C2C)C)cc1
• Title of publication: Cu-catalyzed [1,3]-asymmetric methoxy rearrangement of N-methoxyanilines: mechanistic insight
• Authors of publication: Masukawa, Kazuki; Kojima, Amu; Sato, Takuma; Terada, Masahiro; Nakamura, Itaru
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 2138 - 2142
• a: 10.495 ± 0.0006 Å
• b: 15.3001 ± 0.001 Å
• c: 11.7177 ± 0.0008 Å
• α: 90°
• β: 97.033 ± 0.002°
• γ: 90°
• Cell volume: 1867.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No