Information card for entry 1544536

Structure parameters

• Formula: C24 H18 Br N O3
• Calculated formula: C24 H18 Br N O3
• SMILES: Brc1cccc2N(C(=O)[C@@]3(OC(=O)C[C@@H]3c3ccccc3)c12)Cc1ccccc1
• Title of publication: N-Heterocyclic carbene-catalyzed oxidative [3 + 2] annulation of dioxindoles and enals: cross coupling of homoenolate and enolate.
• Authors of publication: Chen, Xiang-Yu; Chen, Kun-Quan; Sun, De-Qun; Ye, Song
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1936 - 1941
• a: 8.8078 ± 0.0018 Å
• b: 9.5713 ± 0.0019 Å
• c: 23.675 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1995.9 ± 0.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0304
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No