Information card for entry 4032218

Structure parameters

• Formula: C25 H22 Br N O6
• Calculated formula: C25 H22 Br N O6
• SMILES: c1(ccc2c(c1)[C@H]([C@@H](C(=O)O2)C(=O)c1ccccc1)C1=CCN(C1=O)C(=O)OC(C)(C)C)Br.c1(ccc2c(c1)[C@@H]([C@H](C(=O)O2)C(=O)c1ccccc1)C1=CCN(C1=O)C(=O)OC(C)(C)C)Br
• Title of publication: Diastereoselective Synthesis of Rauhut-Currier-Type Adducts via an Unexpected α-Addition of α,β-Unsaturated γ-Butyrolactams to Coumarin Derivatives.
• Authors of publication: Yang, Shu-Mei; Madhusudhan Reddy, Ganapuram; Liu, Meng-Hsien; Wang, Tzu-Ping; Yu, Jhen-Kuei; Lin, Wenwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 781 - 789
• a: 8.716 ± 0.0008 Å
• b: 9.5661 ± 0.0006 Å
• c: 27.714 ± 0.002 Å
• α: 90°
• β: 93.51 ± 0.004°
• γ: 90°
• Cell volume: 2306.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No