Information card for entry 4514753

Structure parameters

• Formula: C22 H19 Br N2 O2
• Calculated formula: C22 H19 Br N2 O2
• SMILES: Brc1cc(/C=C2/C(=O)[C@@H]3[C@H](N4N([C@@H]3C2)C(=O)CC4)c2ccccc2)ccc1
• Title of publication: Asymmetric Formal [5 + 3] Cycloadditions with Unmodified Morita‒Baylis‒Hillman Alcohols via Double Activation Catalysis
• Authors of publication: Yang, Qian-Qian; Yin, Xiang; He, Xiao-Long; Du, Wei; Chen, Ying-Chun
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1258
• a: 7.3331 ± 0.0004 Å
• b: 9.8564 ± 0.0005 Å
• c: 25.7259 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1859.42 ± 0.16 ų
• Cell temperature: 297.32 ± 0.11 K
• Ambient diffraction temperature: 297.32 ± 0.11 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: 0.0616
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No