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Information card for entry 7210388
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Coordinates | 7210388.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | lamivudine hydrogen hemihydrate phthalate |
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Chemical name | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one hydrogen hemihydrate phthalate |
Formula | C16 H18 N3 O7.5 S |
Calculated formula | C16 H18 N3 O7.5 S |
SMILES | S1[C@@H](O[C@H](N2C(=O)[NH+]=C(N)C=C2)C1)CO.O=C(O)c1ccccc1C(=O)[O-].O |
Title of publication | Lamivudine salts with 1,2-dicarboxylic acids: A new and a rare synthon with double pairing motif fine-tuning their solubility |
Authors of publication | da Silva, Cameron Capeletti; Cirqueira, Marilia de Lima; Martins, Felipe Terra |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 32 |
Pages of publication | 6311 |
a | 5.311 ± 0.0005 Å |
b | 21.103 ± 0.002 Å |
c | 33.059 Å |
α | 90° |
β | 94.675 ± 0.006° |
γ | 90° |
Cell volume | 3692.9 ± 0.5 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.1503 |
Residual factor for significantly intense reflections | 0.065 |
Weighted residual factors for significantly intense reflections | 0.1757 |
Weighted residual factors for all reflections included in the refinement | 0.2532 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
181910 (current) | 2016-04-06 | cif/7 Fixing Z values and formulae |
7210388.cif |
180434 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/03. |
7210388.cif |
87611 | 2013-08-27 | cif/ Adding structures of 7210387, 7210388 via cif-deposit CGI script. |
7210388.cif |
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Users of the data should acknowledge the original authors of the
structural data.