Information card for entry 4506911

Structure parameters

• Formula: C12 H10 N4 O3 S
• Calculated formula: C12 H10 N4 O3 S
• SMILES: S=c1[nH]cnc2nc[nH]c12.Oc1ccc(cc1)C(=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: 12.3806 ± 0.0008 Å
• b: 8.0655 ± 0.0006 Å
• c: 12.5124 ± 0.0008 Å
• α: 90°
• β: 90.292 ± 0.006°
• γ: 90°
• Cell volume: 1249.42 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No