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Information card for entry 4024227
Preview
Coordinates | 4024227.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H27 O8 P |
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Calculated formula | C18 H27 O8 P |
SMILES | [P@]1(=O)(O[C@H]([C@H]2O[C@@H]3OC(O[C@@H]3[C@H]2O1)(C)C)c1ccc(OC)cc1)CCC.O |
Title of publication | Six-Membered Ring Phosphates and Phosphonates As Model Compounds for Cyclic Phosphate Prodrugs: Is the Anomeric Effect Involved in the Selective and Spontaneous Cleavage of Cyclic Phosphate Prodrugs? |
Authors of publication | Silvano Cruz-Gregorio; Vicente Rodríguez-Palacios; Herbert Höfl; Leticia Quintero; Fernando Sartillo-Piscil |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2009 |
Journal volume | 74 |
Pages of publication | 197 - 205 |
a | 7.4778 ± 0.0005 Å |
b | 18.2738 ± 0.0013 Å |
c | 7.7736 ± 0.0005 Å |
α | 90° |
β | 114.183 ± 0.001° |
γ | 90° |
Cell volume | 969.02 ± 0.11 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0303 |
Residual factor for significantly intense reflections | 0.0296 |
Weighted residual factors for significantly intense reflections | 0.0781 |
Weighted residual factors for all reflections included in the refinement | 0.0787 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
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/4024227.html
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