Information card for entry 7219136

Structure parameters

• Common name: Lamivudine_Hydrofluoride
• Formula: C8 H13 F2 N3 O3 S
• Calculated formula: C8 H13 F2 N3 O3 S
• SMILES: F[H-]F.[C@H]1(CS[C@H](CO)O1)N1C(=O)[NH+]=C(C=C1)N
• Title of publication: Isostructurality and the conformational role of the 2′,3′-moieties in the diversity of lamivudine crystal forms probed in halide salts
• Authors of publication: Tenorio Clavijo, Juan Carlos; Guimarães, Freddy Fernandes; Ellena, Javier; Martins, Felipe Terra
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 5187
• a: 5.4349 ± 0.0001 Å
• b: 12.0714 ± 0.0003 Å
• c: 8.6515 ± 0.0003 Å
• α: 90°
• β: 103.854 ± 0.002°
• γ: 90°
• Cell volume: 551.09 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No