Information card for entry 1512319

Structure parameters

• Formula: C34 H34 N2 O12
• Calculated formula: C34 H34 N2 O12
• SMILES: C1(=O)c2ccccc2C(=O)N1/C=C/C(C(=O)OCC)(C(=O)OCC)C(CC(C(=O)OCC)C(=O)OCC)N1C(=O)c2ccccc2C1=O
• Title of publication: Regio- and Diastereoselective Stepwise [8 + 3]-Cycloaddition Reaction between Tropone Derivatives and Donor-Acceptor Cyclopropanes.
• Authors of publication: Rivero, Alexandra R.; Fernández, Israel; Sierra, Miguel Ángel
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 4928 - 4931
• a: 9.679 ± 0.005 Å
• b: 11.267 ± 0.005 Å
• c: 16.238 ± 0.008 Å
• α: 88.734 ± 0.009°
• β: 76.453 ± 0.01°
• γ: 80.102 ± 0.011°
• Cell volume: 1695.6 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2468
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No