Information card for entry 7214993

Structure parameters

• Common name: lamivudine salicylate monohydrate
• Chemical name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one salicylate monohydrate
• Formula: C15 H19 N3 O7 S
• Calculated formula: C15 H19 N3 O7 S
• SMILES: O.S1C[C@@H](N2C=CC(=[NH+]C2=O)N)O[C@H]1CO.Oc1c(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: 12.7246 ± 0.0012 Å
• b: 5.2978 ± 0.0003 Å
• c: 13.1688 ± 0.0009 Å
• α: 90°
• β: 106.129 ± 0.008°
• γ: 90°
• Cell volume: 852.8 ± 0.12 ų
• Cell temperature: 107.4 ± 0.2 K
• Ambient diffraction temperature: 107.4 ± 0.2 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: 0.0598
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No