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Information card for entry 4027971
Preview
Coordinates | 4027971.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H25 N O3 S |
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Calculated formula | C17 H25 N O3 S |
SMILES | S(=O)(/C=C/C)C[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1 |
Title of publication | Sulfenate Substitution as a Complement and Alternative to Sulfoxidation in the Diastereoselective Preparation of Chiral β-Substituted β-Amino Sulfoxides |
Authors of publication | Stefan C. Söderman; Adrian L. Schwan |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 1638 - 1649 |
a | 5.2028 ± 0.0003 Å |
b | 12.2999 ± 0.0007 Å |
c | 27.7966 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1778.81 ± 0.17 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 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 | 0.032 |
Residual factor for significantly intense reflections | 0.0306 |
Weighted residual factors for significantly intense reflections | 0.0812 |
Weighted residual factors for all reflections included in the refinement | 0.082 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4027971.html
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structural data.