Information card for entry 4024927

Structure parameters

• Formula: C19 H28 N2 O5 P S
• Calculated formula: C19 H28 N2 O5 P S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NN=C[C@@]1(P(=O)(OCC)OCC)[C@H](C=CCC1)C.S(=O)(=O)(c1ccc(cc1)C)NN=C[C@]1(P(=O)(OCC)OCC)[C@@H](C=CCC1)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: 22.973 ± 0.0019 Å
• b: 9.0132 ± 0.0007 Å
• c: 23.6517 ± 0.0018 Å
• α: 90°
• β: 115.689 ± 0.002°
• γ: 90°
• Cell volume: 4413.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No