Information card for entry 4024930

Structure parameters

• Formula: C18 H22 N2 O6
• Calculated formula: C18 H22 N2 O6
• SMILES: O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)OC[C@@]1([C@@H](CC(=C(C1)C)C)C)C.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)OC[C@]1([C@H](CC(=C(C1)C)C)C)C
• Title of publication: Investigation on Lewis Acid Mediated Diels-Alder Reactions of 2-Phosphono-2-alkenoates. Application to Total Synthesis of (\±)-α-Alasken-8-one via Reductive Alkylation of Resulting Adduct
• Authors of publication: Chuan-Cheng Liao; Jia-Liang Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7873 - 7884
• a: 15.063 ± 0.004 Å
• b: 16.8 ± 0.004 Å
• c: 7.1328 ± 0.0018 Å
• α: 90°
• β: 90.619 ± 0.005°
• γ: 90°
• Cell volume: 1804.9 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No