Information card for entry 1564241

Structure parameters

• Formula: C26 H27 Br N2 O3
• Calculated formula: C26 H27 Br N2 O3
• SMILES: Brc1cc2N(C(=O)[C@@]3([C@@H](C(=C)C(=O)C[C@H]3C(=O)N(CC)CC)c3ccccc3)c2cc1)C
• Title of publication: Combining palladium and ammonium halide catalysts for Morita−Baylis−Hillman carbonates of methyl vinyl ketone: From 1,4-carbodipoles to ion pairs
• Authors of publication: Yang, Yang; Zhu, Bo; Zhu, Lei; Jiang, Ying; Guo, Chun-Ling; Gu, Jing; ouyang, qin; Du, Wei; Chen, Ying-Chun
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 19.5054 ± 0.0004 Å
• b: 19.5054 ± 0.0004 Å
• c: 10.8702 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3581.61 ± 0.12 ų
• Cell temperature: 296.8 ± 0.5 K
• Ambient diffraction temperature: 296.8 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 171
• Hermann-Mauguin space group symbol: P 62
• Hall space group symbol: P 62
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No