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Information card for entry 4026831
Preview
Coordinates | 4026831.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H16 N5 O4 P |
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Calculated formula | C15 H16 N5 O4 P |
SMILES | c1(c2c(ncn1)n(cn2)C[C@H]1CO[P@](=O)(CO1)Oc1ccccc1)N |
Title of publication | Structure of Cyclic Nucleoside Phosphonate Ester Prodrugs: An Inquiry |
Authors of publication | Ivan S. Krylov; Valeria M. Zakharova; Michaela Serpi; Ralf Haiges; Boris A. Kashemirov; Charles E. McKenna |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 684 - 689 |
a | 8.2341 ± 0.0009 Å |
b | 8.3291 ± 0.0009 Å |
c | 12.9089 ± 0.0014 Å |
α | 90° |
β | 104.66 ± 0.002° |
γ | 90° |
Cell volume | 856.5 ± 0.16 Å3 |
Cell temperature | 133 ± 2 K |
Ambient diffraction temperature | 133 ± 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 | 0.0781 |
Residual factor for significantly intense reflections | 0.0514 |
Weighted residual factors for significantly intense reflections | 0.1054 |
Weighted residual factors for all reflections included in the refinement | 0.1182 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4026831.html
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