Information card for entry 1564239

Structure parameters

• Formula: C31 H28 O3
• Calculated formula: C31 H28 O3
• SMILES: O=C1C2([C@H](c3ccccc3)C(=C)C(=O)C[C@H]2c2ccc(cc2)C(C)(C)C)C(=O)c2c1cccc2
• 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: 9.4508 ± 0.0003 Å
• b: 10.5895 ± 0.0003 Å
• c: 24.6688 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2468.83 ± 0.12 ų
• Cell temperature: 289.62 ± 0.18 K
• Ambient diffraction temperature: 289.62 ± 0.18 K
• Number of distinct elements: 3
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No