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Information card for entry 2010926
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Coordinates | 2010926.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | 2',3'-didehydro-2',3'-O-dideoxythymidine (D4T) 1-methylpyrrolidone (NMPO) solvate |
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Chemical name | 1-(2',3'-dideoxy-β-D-glycero-pent-2-enofuranosyl)thimine 1-methylpyrrolidone |
Formula | C15 H21 N3 O5 |
Calculated formula | C15 H21 N3 O5 |
SMILES | O=C1N(C=C(C(=O)N1)C)[C@@H]1O[C@@H](C=C1)CO.O=C1N(CCC1)C |
Title of publication | 2',3'-Didehydro-3'-deoxythymidine <i>N</i>-methyl-2-pyrrolidone solvate (D4T·NMPO) |
Authors of publication | Viterbo, Davide; Milanesio, Marco; Pomés Hernández, Ramón; Rodríguez Tanty, Chryslaine; Colás González, Ivan; Sablón Carrazana, Marquiza; Duque Rodríguez, Julio |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2000 |
Journal volume | 56 |
Journal issue | 5 |
Pages of publication | 580 - 581 |
a | 7.471 ± 0.001 Å |
b | 13.988 ± 0.001 Å |
c | 15.739 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1644.8 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0992 |
Residual factor for significantly intense reflections | 0.0584 |
Weighted residual factors for all reflections included in the refinement | 0.1553 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
Diffraction radiation wavelength | 0.71069 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/2010926.html
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Users of the data should acknowledge the original authors of the
structural data.