Information card for entry 7207550

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+]1c(=O)[nH]c(cc1)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: 5.2554 ± 0.0001 Å
• b: 17.1944 ± 0.0006 Å
• c: 6.821 ± 0.0002 Å
• α: 90°
• β: 98.774 ± 0.002°
• γ: 90°
• Cell volume: 609.16 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No