Information card for entry 7158596

Structure parameters

• Formula: C30 H24 Br N3 O7
• Calculated formula: C30 H24 Br N3 O7
• SMILES: Brc1cccc(c1)c1noc(c1N(=O)=O)CC(NC(=O)OCc1ccccc1)(C#Cc1ccccc1)C(=O)OCC
• Title of publication: Amide phosphonium salt catalyzed enantioselective Mannich addition of isoxazole-based nucleophiles to β,γ-alkynyl-α-ketimino esters.
• Authors of publication: Gu, Congzheng; Tian, Guangzheng; Yin, Qingyu; Wu, Fan; Li, Zhiming; Wu, Xiaoyu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 16
• Pages of publication: 3323 - 3334
• a: 9.4017 ± 0.0003 Å
• b: 18.1121 ± 0.0005 Å
• c: 18.3977 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3132.84 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No