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Information card for entry 7214992
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Coordinates | 7214992.cif |
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Original paper (by DOI) | HTML |
Common name | lamivudine hydrogen phthalate |
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Chemical name | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one hydrogen phthalate |
Formula | C16 H17 N3 O7 S |
Calculated formula | C16 H17 N3 O7 S |
SMILES | S1[C@@H](O[C@H](N2C(=O)[NH+]=C(C=C2)N)C1)CO.[O-]C(=O)c1c(C(=O)O)cccc1 |
Title of publication | Salts of the anti-HIV drug lamivudine with phthalic and salicylic acids |
Authors of publication | Capeletti da Silva, Cameron; Coelho, Renan Rezende; de Lima Cirqueira, Marilia; Campos de Melo, Ariane Carla; Landre Rosa, Iara Maria; Ellena, Javier; Martins, Felipe Terra |
Journal of publication | CrystEngComm |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 14 |
Pages of publication | 4562 |
a | 5.399 ± 0.0001 Å |
b | 15.755 ± 0.0004 Å |
c | 20.698 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1760.6 ± 0.07 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0566 |
Residual factor for significantly intense reflections | 0.0387 |
Weighted residual factors for significantly intense reflections | 0.0958 |
Weighted residual factors for all reflections included in the refinement | 0.1042 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
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/7214992.html
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