Information card for entry 7159886

Structure parameters

• Formula: C23 H24 N4 O3
• Calculated formula: C23 H24 N4 O3
• SMILES: o1nc(c(c1NCC)[C@]1(O)C(=O)N(N=C1C(C)C)c1ccccc1)c1ccccc1
• Title of publication: A copper-catalyzed asymmetric Friedel-Crafts hydroxyalkylation of pyrazole-4,5-diones with 5-aminoisoxazoles.
• Authors of publication: Gao, Siyu; Sun, Xiang; Peng, Sijie; Zha, Zhenggen; Sun, Qi; Wang, Zhiyong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 17
• Pages of publication: 3391 - 3395
• a: 8.99824 ± 0.00007 Å
• b: 13.13119 ± 0.00009 Å
• c: 17.7977 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2102.93 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0439
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No