Information card for entry 4109580

Structure parameters

• Formula: C21 H21 N O6
• Calculated formula: C21 H21 N O6
• SMILES: O=C(OC)c1n2c(c(c1C(=O)OCC)C(=O)OCC)c1ccccc1cc2C
• Title of publication: Synthesis of Pyrrolo-isoquinolines Related to the Lamellarins Using Silver-Catalyzed Cycloisomerization/Dipolar Cycloaddition
• Authors of publication: Shun Su; John A. Porco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7744 - 7745
• a: 10.606 ± 0.0012 Å
• b: 7.1299 ± 0.0008 Å
• c: 24.583 ± 0.003 Å
• α: 90°
• β: 94.177 ± 0.003°
• γ: 90°
• Cell volume: 1854 ± 0.4 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: 0.0522
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No