Information card for entry 7210387

Structure parameters

• Common name: lamivudine 4,5-dichloro hydrogen phthalate
• Chemical name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one 4,5-dichloro hydrogen phthalate
• Formula: C16 H15 Cl2 N3 O7 S
• Calculated formula: C16 H15 Cl2 N3 O7 S
• SMILES: Clc1cc(C(=O)[O-])c(cc1Cl)C(=O)O.S1[C@@H](O[C@H](N2C=CC(=[NH+]C2=O)N)C1)CO
• 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: 8.968 ± 0.0003 Å
• b: 10.388 ± 0.0004 Å
• c: 11.414 ± 0.0004 Å
• α: 99.427 ± 0.003°
• β: 112.791 ± 0.002°
• γ: 90.988 ± 0.003°
• Cell volume: 963.25 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No