Information card for entry 2010926

Structure parameters

• Common name: 2',3'-didehydro-2',3'-O-dideoxythymidine (D4T) 1-methylpyrrolidone (NMPO) solvate
• 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 ų
• 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