Information card for entry 7219133

Structure parameters

• Common name: Lamivudine_Hydrobromide
• Formula: C8 H12 Br N3 O3 S
• Calculated formula: C8 H12 Br N3 O3 S
• SMILES: [Br-].S1[C@H](O[C@@H](N2C=CC(=[NH+]C2=O)N)C1)CO
• 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: 5.619 ± 0.0001 Å
• b: 12.232 ± 0.0004 Å
• c: 8.384 ± 0.0003 Å
• α: 90°
• β: 104.304 ± 0.0012°
• γ: 90°
• Cell volume: 558.38 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0245
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No