Information card for entry 7155501

Structure parameters

• Formula: C25 H24 Br N5 O9
• Calculated formula: C25 H24 Br N5 O9
• SMILES: Brc1ccc(C2=C/C(=N/Nc3c(N(=O)=O)cc(N(=O)=O)cc3)CC(N2C(=O)C)(C(=O)OCC)C(=O)OCC)cc1
• Title of publication: Divergent synthesis from reactions of 2-trifluoromethyl-1,3-conjugated enynes with N-acetylated 2-aminomalonates.
• Authors of publication: Yang, Jieru; Zhou, Xiaofan; Zeng, Yu; Huang, Chaoqian; Xiao, Yuanjing; Zhang, Junliang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2253 - 2258
• a: 9.688 ± 0.0003 Å
• b: 21.3581 ± 0.0008 Å
• c: 14.0274 ± 0.0005 Å
• α: 90°
• β: 106.82 ± 0.001°
• γ: 90°
• Cell volume: 2778.34 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No