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Information card for entry 4037319
Preview
Coordinates | 4037319.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18.33 H29.33 F N O2.33 S |
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Calculated formula | C18.3333 H29.3333 F N O2.33333 S |
SMILES | S(N[C@@H]([C@H](F)C(=O)C(C)(C)C)c1ccccc1)(=O)C(C)(C)C.O(CC)CC |
Title of publication | Diastereoselective Mannich Reactions Using Fluorinated Ketones: Synthesis of Stereogenic Carbon-Fluorine Units. |
Authors of publication | Li, Ya; Li, Xiang; Shang, Huaqi; Chen, Xiangyu; Ren, Xinfeng |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 20 |
Pages of publication | 9858 - 9866 |
a | 16.297 ± 0.002 Å |
b | 10.6491 ± 0.0013 Å |
c | 18.241 ± 0.002 Å |
α | 90° |
β | 98.884 ± 0.003° |
γ | 90° |
Cell volume | 3127.7 ± 0.6 Å3 |
Cell temperature | 133 ± 2 K |
Ambient diffraction temperature | 133 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0768 |
Residual factor for significantly intense reflections | 0.0537 |
Weighted residual factors for significantly intense reflections | 0.1263 |
Weighted residual factors for all reflections included in the refinement | 0.141 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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