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Information card for entry 4509763
Preview
Coordinates | 4509763.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one maleate |
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Formula | C12 H15 N3 O7 S |
Calculated formula | C12 H15 N3 O7 S |
SMILES | S1[C@@H](O[C@H](N2C(=O)[NH+]=C(C=C2)N)C1)CO.[O-]C(=O)/C=C\C(=O)O |
Title of publication | Crystal Engineering of an Anti-HIV Drug Based on the Recognition of Assembling Molecular Frameworks |
Authors of publication | Martins, Felipe T.; Paparidis, Nikolas; Doriguetto, Antônio C.; Ellena, Javier |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 12 |
Pages of publication | 5283 |
a | 5.413 ± 0.0001 Å |
b | 12.787 ± 0.0004 Å |
c | 21.6501 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1498.53 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0534 |
Residual factor for significantly intense reflections | 0.0443 |
Weighted residual factors for significantly intense reflections | 0.1101 |
Weighted residual factors for all reflections included in the refinement | 0.1153 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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