Information card for entry 4509762

Structure parameters

• Chemical name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one maleate
• Formula: C12 H15 N3 O7 S
• Calculated formula: C12 H15 N3 O7 S
• SMILES: S1[C@@H](O[C@H](N2C(=O)[NH+]=C(C=C2)N)C1)CO.[O-]C(=O)/C=C\C(=O)O
• Title of publication: Crystal Engineering of an Anti-HIV Drug Based on the Recognition of Assembling Molecular Frameworks
• Authors of publication: Martins, Felipe T.; Paparidis, Nikolas; Doriguetto, Antônio C.; Ellena, Javier
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 5283
• a: 5.4584 ± 0.0003 Å
• b: 12.8761 ± 0.0008 Å
• c: 21.8161 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1533.3 ± 0.16 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.1094
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No