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Information card for entry 7156056
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Coordinates | 7156056.cif |
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Original paper (by DOI) | HTML |
Chemical name | (2S,4S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(tosylamine)pyrrolidine |
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Formula | C23 H30 N2 O4 S |
Calculated formula | C23 H30 N2 O4 S |
SMILES | S(=O)(=O)(N[C@@H]1CN([C@@H](C1)[C@@H]1OC(OC1)(C)C)Cc1ccccc1)c1ccc(cc1)C |
Title of publication | Michael addition of carbonyl compounds to nitroolefins under the catalysis of new pyrrolidine-based bifunctional organocatalysts. |
Authors of publication | Castán, A; Badorrey, R.; Gálvez, J A; López-Ram-de-Víu, P; Díaz-de-Villegas, M D |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2018 |
Journal volume | 16 |
Journal issue | 6 |
Pages of publication | 924 - 935 |
a | 9.7197 ± 0.0006 Å |
b | 12.3037 ± 0.0005 Å |
c | 19.686 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2354.2 ± 0.2 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 | 0.1471 |
Residual factor for significantly intense reflections | 0.0664 |
Weighted residual factors for significantly intense reflections | 0.1025 |
Weighted residual factors for all reflections included in the refinement | 0.1263 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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