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Information card for entry 4031894
Preview
Coordinates | 4031894.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H18 N4 O11 S |
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Calculated formula | C15 H18 N4 O11 S |
SMILES | S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.O=C(OCC)[C@H]1[NH2+][C@@H](C=CC1)C |
Title of publication | Preparation of Enantiomerically Pure Perfluorobutanesulfinamide and Its Application to the Asymmetric Synthesis of α-Amino Acids. |
Authors of publication | Wangweerawong, Apiwat; Hummel, Joshua R.; Bergman, Robert G.; Ellman, Jonathan A. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 4 |
Pages of publication | 1547 - 1557 |
a | 10.2071 ± 0.0007 Å |
b | 16.4858 ± 0.0012 Å |
c | 12.6284 ± 0.0009 Å |
α | 90° |
β | 113.189 ± 0.002° |
γ | 90° |
Cell volume | 1953.3 ± 0.2 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 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 | 0.0309 |
Residual factor for significantly intense reflections | 0.0307 |
Weighted residual factors for significantly intense reflections | 0.0829 |
Weighted residual factors for all reflections included in the refinement | 0.083 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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