Information card for entry 1512061

Structure parameters

• Formula: C38 H44 N2 O11 S
• Calculated formula: C38 H44 N2 O11 S
• SMILES: S(=O)(=O)([C@@]12[C@H](C[C@H]3N([C@@H](Cc4c5ccccc5n(c34)C(=O)OC(C)(C)C)COC(=O)OC(C)(C)C)C2=O)C(=C(O)CC1)C(=O)OC)c1ccccc1
• Title of publication: Preparation and Double Michael Addition Reactions of a Synthetic Equivalent of the Nazarov Reagent
• Authors of publication: Amat, Mercedes; Arioli, Federica; Pérez, Maria; Molins, Elies; Bosch, Joan
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2470
• a: 12.404 ± 0.007 Å
• b: 15.975 ± 0.008 Å
• c: 19.814 ± 0.007 Å
• α: 90°
• β: 107.76 ± 0.04°
• γ: 90°
• Cell volume: 3739 ± 3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2586
• Weighted residual factors for all reflections included in the refinement: 0.2782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No