Information card for entry 4506912

Structure parameters

• Formula: C12 H10 N4 O4 S
• Calculated formula: C12 H10 N4 O4 S
• SMILES: c1(=S)c2c(nc[nH]1)nc[nH]2.C(=O)(c1c(cc(cc1)O)O)O
• Title of publication: Improving the Solubility of 6-Mercaptopurine via Cocrystals and Salts
• Authors of publication: Xu, Lin-Lin; Chen, Jia-Mei; Yan, Yan; Lu, Tong-Bu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 6004
• a: 14.3545 ± 0.0008 Å
• b: 7.5483 ± 0.0004 Å
• c: 12.3239 ± 0.0006 Å
• α: 90°
• β: 102.86 ± 0.005°
• γ: 90°
• Cell volume: 1301.83 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No