Information card for entry 1501891

Structure parameters

• Formula: C35 H36 N4 O6
• Calculated formula: C35 H36 N4 O6
• SMILES: O(C)c1ccc(cc1)c1cc(c(NNc2ccc(N(=O)=O)cc2N(=O)=O)cc1)CCC(/C=C/C)C1(CC1)c1ccc(OC)cc1
• 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: 14.854 ± 0.005 Å
• b: 10.059 ± 0.003 Å
• c: 22.557 ± 0.007 Å
• α: 90°
• β: 110.26 ± 0.005°
• γ: 90°
• Cell volume: 3161.9 ± 1.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.366
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No