Information card for entry 4506972

Structure parameters

• Common name: lamivudine hemihydrochloride hemihydrate
• Chemical name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one hemihydrochloride hemihydrate
• Formula: C16 H25 Cl N6 O7 S2
• Calculated formula: C16 H25 Cl N6 O7 S2
• SMILES: S1C[C@H](O[C@H]1CO)n1ccc(nc1=O)N.S1C[C@H](O[C@H]1CO)n1ccc([nH+]c1=O)N.[Cl-].O
• Title of publication: Base-Paired and Base-Stacked Structures of the Anti-HIV Drug Lamivudine: A Nucleoside DNA-Mimicry with Unprecedented Topology
• Authors of publication: Ellena, Javier; Bocelli, Marcio D.; Honorato, Sara B.; Ayala, Alejandro P.; Doriguetto, Antônio C.; Martins, Felipe T.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 5138
• a: 6.972 ± 0.005 Å
• b: 12.167 ± 0.007 Å
• c: 13.867 ± 0.008 Å
• α: 100.52 ± 0.03°
• β: 93.15 ± 0.04°
• γ: 91.43 ± 0.04°
• Cell volume: 1154.1 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1909
• Residual factor for significantly intense reflections: 0.1039
• Weighted residual factors for significantly intense reflections: 0.2429
• Weighted residual factors for all reflections included in the refinement: 0.2912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No