Information card for entry 7207548

Structure parameters

• Common name: 4-amino-1-((2R,5S)-2-(hydroxymethyl)-1, 3-oxathiolan-5-yl)- (1H)-pyrimidin-2-one hydrochloride monohydrate
• Chemical name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1, 3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one hydrochloride monohydrate
• Formula: C8 H14 Cl N3 O4 S
• Calculated formula: C8 H14 Cl N3 O4 S
• SMILES: [Cl-].S1C[C@H](O[C@H]1CO)[n+]1ccc([nH]c1=O)N.O
• Title of publication: Toward supramolecular architectures of the anti-HIV drug lamivudine: understanding the effect of the inclusion of water in a hydrochloride form
• Authors of publication: Ellena, Javier; Paparidis, Nikolas; Martins, Felipe Terra
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2373
• a: 5.2927 ± 0.0002 Å
• b: 17.2524 ± 0.0012 Å
• c: 6.8518 ± 0.0004 Å
• α: 90°
• β: 98.865 ± 0.003°
• γ: 90°
• Cell volume: 618.18 ± 0.06 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.0528
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No