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Information card for entry 1553133
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Coordinates | 1553133.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Benzyl 2-diethoxyphosphoryloxy-2,3-diphenyl-3-(N-tosylamino)propioate |
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Formula | C33 H36 N O8 P S |
Calculated formula | C33 H36 N O8 P S |
SMILES | S(=O)(=O)(N[C@H]([C@](OP(=O)(OCC)OCC)(c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]([C@@](OP(=O)(OCC)OCC)(c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1)c1ccc(cc1)C |
Title of publication | Brønsted base-catalyzed α-oxygenation of carbonyl compounds utilizing the [1,2]-phospha-Brook rearrangement |
Authors of publication | Kondoh, Azusa; Terada, Masahiro |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2015 |
Journal volume | 2 |
Journal issue | 7 |
Pages of publication | 801 |
a | 10.3564 ± 0.0013 Å |
b | 12.0563 ± 0.0015 Å |
c | 14.1956 ± 0.0018 Å |
α | 69.77 ± 0.005° |
β | 82.139 ± 0.006° |
γ | 68.496 ± 0.005° |
Cell volume | 1547.3 ± 0.3 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.073 |
Residual factor for significantly intense reflections | 0.0627 |
Weighted residual factors for significantly intense reflections | 0.1554 |
Weighted residual factors for all reflections included in the refinement | 0.1641 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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