Information card for entry 7219512

Structure parameters

• Common name: lamivudine R-mandelate
• Chemical name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one R-mandelate
• Formula: C16 H19 N3 O6 S
• Calculated formula: C16 H19 N3 O6 S
• SMILES: O1[C@H](N2C=CC(=[NH+]C2=O)N)CS[C@@H]1CO.O=C([O-])[C@H](O)c1ccccc1
• Title of publication: The Enantiopreference in the Solid State Probed in Lamivudine Crystal Forms with Mandelic Acid
• Authors of publication: da Silva, Cameron Capeletti; Martins, Felipe T.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 5.323 ± 0.0012 Å
• b: 17.152 ± 0.002 Å
• c: 19.884 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1815.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No