Information card for entry 7219137

Structure parameters

• Common name: lamivudine hydrochloride
• Chemical name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one hydrochloride
• Formula: C8 H12 Cl N3 O3 S
• Calculated formula: C8 H12 Cl N3 O3 S
• SMILES: [Cl-].S1C[C@H](O[C@H]1CO)N1C=CC(=[NH+]C1=O)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: 6.077 ± 0.0007 Å
• b: 16.324 ± 0.002 Å
• c: 6.344 ± 0.0007 Å
• α: 90°
• β: 115.577 ± 0.008°
• γ: 90°
• Cell volume: 567.66 ± 0.12 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: 0.0857
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No