Information card for entry 1573301

Structure parameters

• Formula: C30 H27 N O3
• Calculated formula: C30 H27 N O3
• SMILES: O(C(=O)[C@]1([C@@H](c2ccc(cc2)c2ccccc2)C[C@@H](O)[C@@]1(C=C=C)c1ccccc1)C#N)CC
• Title of publication: Ni-catalyzed asymmetric decarboxylation for the construction of carbocycles with contiguous quaternary carbon stereocenters.
• Authors of publication: He, Yicheng; Yan, Biwei; Ma, Cheng; Ni, Shaofei; Guo, Wusheng
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 834 - 839
• a: 7.51317 ± 0.00015 Å
• b: 15.2775 ± 0.0003 Å
• c: 21.463 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2463.58 ± 0.08 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0367
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No