Information card for entry 7219511

Structure parameters

• Common name: S-mandelic acid cocrystal of lamivudine R-mandelate trihydrate
• Chemical name: S-mandelic acid cocrystal of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one R-mandelate trihydrate
• Formula: C24 H33 N3 O12 S
• Calculated formula: C24 H33 N3 O12 S
• SMILES: O1[C@H](N2C=CC(N)=[NH+]C2=O)CS[C@@H]1CO.OC(=O)[C@@H](O)c1ccccc1.O.O.[O-]C(=O)[C@H](O)c1ccccc1.O
• 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: 57.018 ± 0.004 Å
• b: 5.1662 ± 0.0004 Å
• c: 9.3289 ± 0.0006 Å
• α: 90°
• β: 95.689 ± 0.004°
• γ: 90°
• Cell volume: 2734.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No