Information card for entry 4135563

Structure parameters

• Formula: C25 H24 Br N5 O5
• Calculated formula: C25 H24 Br N5 O5
• Title of publication: [8+2] vs [4+2] Cycloadditions of Cyclohexadienamines to Tropone and Heptafulvenes-Mechanisms and Selectivities.
• Authors of publication: Chen, Xiangyang; Thøgersen, Mathias Kirk; Yang, Limin; Lauridsen, Rune F.; Xue, Xiao-Song; Jørgensen, Karl Anker; Houk, K. N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 2
• Pages of publication: 934 - 944
• a: 8.1694 ± 0.0003 Å
• b: 16.0398 ± 0.0004 Å
• c: 17.6507 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2312.87 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No