Information card for entry 4024929

Structure parameters

• Formula: C21 H30 N2 O4 S
• Calculated formula: C21 H30 N2 O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N/N=C(/CC[C@@]1(CCC=C[C@H]1C)C(=O)OCC)C.S(=O)(=O)(c1ccc(cc1)C)N/N=C(/CC[C@]1(CCC=C[C@@H]1C)C(=O)OCC)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: 8.259 ± 0.002 Å
• b: 9.835 ± 0.003 Å
• c: 15.008 ± 0.006 Å
• α: 97.156 ± 0.009°
• β: 93.314 ± 0.009°
• γ: 113.986 ± 0.006°
• Cell volume: 1097.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1868
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No