Information card for entry 1501890

Structure parameters

• Formula: C21 H20 N4 O5
• Calculated formula: C21 H20 N4 O5
• SMILES: O(C)c1ccc(cc1)C1=CC=CC(=N\Nc2c(N(=O)=O)cc(N(=O)=O)cc2)\CCC1
• Title of publication: Rh-catalyzed [7 + 1] cycloaddition of buta-1,3-dienylcyclopropanes and CO for the synthesis of cyclooctadienones.
• Authors of publication: Yao, Zhong-Ke; Li, Jianjun; Yu, Zhi-Xiang
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 134 - 137
• a: 11.864 ± 0.004 Å
• b: 8.768 ± 0.003 Å
• c: 18.696 ± 0.006 Å
• α: 90°
• β: 96.548 ± 0.005°
• γ: 90°
• Cell volume: 1932.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No