Information card for entry 1568488

Structure parameters

• Formula: C27 H21 N3 O2
• Calculated formula: C27 H21 N3 O2
• SMILES: O=C1N(c2ccc(OC)cc2)[C@@H](C([C@]1(c1ccccc1)C=C)(C#N)C#N)c1ccccc1
• Title of publication: Fungicide-inspired precursors of π-allylpalladium intermediates for palladium-catalyzed decarboxylative cycloadditions.
• Authors of publication: Li, Kuan; Zhen, Shuo; Wang, Wang; Du, Juan; Yu, Songcheng; Wu, Yongjun; Guo, Hongchao
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3024 - 3029
• a: 8.30066 ± 0.00014 Å
• b: 8.18447 ± 0.00013 Å
• c: 16.4485 ± 0.0003 Å
• α: 90°
• β: 104.387 ± 0.0018°
• γ: 90°
• Cell volume: 1082.41 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No