Information card for entry 7210388

Structure parameters

• Common name: lamivudine hydrogen hemihydrate phthalate
• Chemical name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one hydrogen hemihydrate phthalate
• Formula: C16 H18 N3 O7.5 S
• Calculated formula: C16 H18 N3 O7.5 S
• SMILES: S1[C@@H](O[C@H](N2C(=O)[NH+]=C(N)C=C2)C1)CO.O=C(O)c1ccccc1C(=O)[O-].O
• Title of publication: Lamivudine salts with 1,2-dicarboxylic acids: A new and a rare synthon with double pairing motif fine-tuning their solubility
• Authors of publication: da Silva, Cameron Capeletti; Cirqueira, Marilia de Lima; Martins, Felipe Terra
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 32
• Pages of publication: 6311
• a: 5.311 ± 0.0005 Å
• b: 21.103 ± 0.002 Å
• c: 33.059 Å
• α: 90°
• β: 94.675 ± 0.006°
• γ: 90°
• Cell volume: 3692.9 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1503
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.2532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No