Information card for entry 1564240

Structure parameters

• Formula: C33 H31 N O6
• Calculated formula: C33 H31 N O6
• SMILES: O(C(=O)N1c2cc(OC)ccc2[C@]2([C@H](C(=O)c3ccccc3)CC(=O)C(=C)[C@H]2c2ccccc2)C1=O)C(C)(C)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: 17.1259 ± 0.0004 Å
• b: 16.6316 ± 0.0003 Å
• c: 9.8931 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2817.86 ± 0.1 ų
• Cell temperature: 296.2 ± 0.4 K
• Ambient diffraction temperature: 296.2 ± 0.4 K
• Number of distinct elements: 4
• 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: 0.1356
• Residual factor for significantly intense reflections: 0.1316
• Weighted residual factors for significantly intense reflections: 0.3236
• Weighted residual factors for all reflections included in the refinement: 0.3259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No