Information card for entry 4024928

Structure parameters

• Formula: C20 H31 N2 O5 P S
• Calculated formula: C20 H31 N2 O5 P S
• SMILES: S(=O)(=O)(N/N=C/[C@@]1(P(=O)(OCC)OCC)[C@H](C=CC[C@@H]1C)C)c1ccc(cc1)C.S(=O)(=O)(N/N=C/[C@]1(P(=O)(OCC)OCC)[C@@H](C=CC[C@H]1C)C)c1ccc(cc1)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: 9.045 ± 0.0005 Å
• b: 10.6569 ± 0.0005 Å
• c: 12.6186 ± 0.0004 Å
• α: 108.664 ± 0.004°
• β: 96.593 ± 0.004°
• γ: 100.843 ± 0.004°
• Cell volume: 1111.59 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No