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Information card for entry 7156079
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Coordinates | 7156079.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (1S)-1-phenylethyl (2R)-2-{[(carbamoylamino)oxy]methyl}oxirane-2-carboxylate |
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Formula | C13 H16 N2 O5 |
Calculated formula | C13 H16 N2 O5 |
SMILES | O1C[C@]1(C(=O)O[C@@H](C)c1ccccc1)CONC(=O)N |
Title of publication | PLP-independent racemization: mechanistic and mutational studies of O-ureidoserine racemase (DcsC). |
Authors of publication | Ahn, Yeong-Chan; Fischer, Conrad; van Belkum, Marco J.; Vederas, John C. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2018 |
Journal volume | 16 |
Journal issue | 7 |
Pages of publication | 1126 - 1133 |
a | 5.9509 ± 0.0012 Å |
b | 7.1789 ± 0.0012 Å |
c | 16.121 ± 0.004 Å |
α | 90° |
β | 90.821 ± 0.018° |
γ | 90° |
Cell volume | 688.6 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1041 |
Residual factor for significantly intense reflections | 0.083 |
Weighted residual factors for significantly intense reflections | 0.2308 |
Weighted residual factors for all reflections included in the refinement | 0.256 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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