Information card for entry 1501927

Structure parameters

• Formula: C33 H25 N O8
• Calculated formula: C33 H25 N O8
• SMILES: o1c2c3c(C(C(=O)C(=C3CC(C2)(C(=O)OC)C(=O)OC)c2ccc(N(=O)=O)cc2)c2ccccc2)c1c1ccccc1
• Title of publication: Rhodium-catalyzed tandem heterocyclization and carbonylative [(3+2)+1] cyclization of diyne-enones.
• Authors of publication: Zhao, Wanxiang; Zhang, Junliang
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 688 - 691
• a: 11.4787 ± 0.0009 Å
• b: 9.9688 ± 0.0008 Å
• c: 24.0837 ± 0.0018 Å
• α: 90°
• β: 90.213 ± 0.001°
• γ: 90°
• Cell volume: 2755.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No