Information card for entry 7122890

Structure parameters

• Formula: C16 H13 Br N2 O
• Calculated formula: C16 H13 Br N2 O
• Title of publication: Photoinduced Wolff rearrangement/Pd-catalyzed [3+2] cycloaddition sequence: an unexpected route to tetrahydrofurans
• Authors of publication: Lu, Liang-Qiu; Liu, Jie; Li, Miao-Miao; Qu, Bao-Le; Xiao, Wen-Jing
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 15.367 ± 0.0004 Å
• b: 11.7885 ± 0.0003 Å
• c: 8.593 ± 0.0003 Å
• α: 90°
• β: 97.977 ± 0.001°
• γ: 90°
• Cell volume: 1541.59 ± 0.08 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No