Information card for entry 2241544

Structure parameters

• Chemical name: 1-(3-Methoxyphenyl)-2-[(9<i>H</i>-purin-6-yl)sulfanyl]ethan-1-one
• Formula: C14 H12 N4 O2 S
• Calculated formula: C14 H12 N4 O2 S
• SMILES: S(c1ncnc2[nH]cnc12)CC(=O)c1cc(OC)ccc1
• Title of publication: Crystal structures of five 6-mercaptopurine derivatives
• Authors of publication: Gomes, Lígia R.; Low, John Nicolson; Magalhães e Silva, Diogo; Cagide, Fernando; Borges, Fernanda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 307 - 313
• a: 7.6683 ± 0.0005 Å
• b: 21.8004 ± 0.0015 Å
• c: 8.4131 ± 0.0005 Å
• α: 90°
• β: 107.507 ± 0.002°
• γ: 90°
• Cell volume: 1341.29 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes