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Information card for entry 4028757
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Coordinates | 4028757.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (2S,3aS,6S,6aR)-methyl 6-(hydroxymethyl)-4-oxo-1-tosylhexahydro -1H-furo[3,4-b]pyrrole-2-carboxylate |
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Formula | C16 H19 N O7 S |
Calculated formula | C16 H19 N O7 S |
SMILES | S(=O)(=O)(N1[C@@H](C[C@H]2[C@@H]1[C@H](OC2=O)CO)C(=O)OC)c1ccc(C)cc1 |
Title of publication | Chiral Iminoesters Derived fromd-Glyceraldehyde in [3 + 2] Cycloaddition Reactions. Asymmetric Synthesis of a Key Intermediate in the Synthesis of Neuramidinase Inhibitors |
Authors of publication | José A. Gálvez; María D. Díaz-de-Villegas; Miriam Alías; Ramón Badorrey |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 11404 - 11413 |
a | 7.0511 ± 0.0002 Å |
b | 9.8605 ± 0.0002 Å |
c | 24.4965 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1703.18 ± 0.07 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0541 |
Residual factor for significantly intense reflections | 0.0412 |
Weighted residual factors for significantly intense reflections | 0.09 |
Weighted residual factors for all reflections included in the refinement | 0.0969 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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