Information card for entry 4028960

Structure parameters

• Common name: Paquette 1523
• Formula: C19 H22 N2 O7
• Calculated formula: C19 H22 N2 O7
• SMILES: [C@@]12(CCC(=O)C[C@H]1CCCC[C@@H]2OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C.[C@]12(CCC(=O)C[C@@H]1CCCC[C@H]2OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C
• Title of publication: Enolization Regioselectivity Involving Stereoisomeric 4a-Methyl-5-methoxyperhydrobenzo[7]annulen-2-ones
• Authors of publication: Wang, Xiaozhao; Butler, Sean C.; Gallucci, Judith C.; Paquette, Leo A.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 17
• Pages of publication: 6825 - 6830
• a: 16.611 ± 0.0004 Å
• b: 11.5186 ± 0.0003 Å
• c: 9.8507 ± 0.0002 Å
• α: 90°
• β: 99.385 ± 0.001°
• γ: 90°
• Cell volume: 1859.56 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No