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Information card for entry 2104075
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Coordinates | 2104075.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | (2R,4R,5S)-3-tert-butyl-2-[(1S)-1-fluoro-1-methyl- 2-oxo-propyl]-4,5-diphenyl-[1,3,2]-oxazaphospholidine2- oxide. |
---|---|
Formula | C22 H27 F N O3 P |
Calculated formula | C22 H27 F N O3 P |
SMILES | O1[P@](=O)(N([C@@H]([C@@H]1c1ccccc1)c1ccccc1)C(C)(C)C)[C@@](F)(C)C(=O)C.O1[P@@](=O)(N([C@H]([C@H]1c1ccccc1)c1ccccc1)C(C)(C)C)[C@](F)(C)C(=O)C |
Title of publication | Structure-directing weak phosphoryl <i>X</i>H···O=P (<i>X</i> = C, N) hydrogen bonds in cyclic oxazaphospholidines and oxazaphosphinanes |
Authors of publication | van der Lee, A.; Rolland, M.; Marat, X.; Virieux, D.; Volle, J.-N.; Pirat, J.-L. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 2 |
Pages of publication | 196 - 205 |
a | 19.252 ± 0.002 Å |
b | 6.584 ± 0.001 Å |
c | 17.295 ± 0.002 Å |
α | 90° |
β | 101.73 ± 0.02° |
γ | 90° |
Cell volume | 2146.4 ± 0.5 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.3013 |
Residual factor for significantly intense reflections | 0.1129 |
Weighted residual factors for all reflections | 0.3198 |
Weighted residual factors for significantly intense reflections | 0.1262 |
Weighted residual factors for all reflections included in the refinement | 0.1262 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1832 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2104075.html
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