Information card for entry 2241543

Structure parameters

• Chemical name: 2-[(9-Acetyl-9<i>H</i>-purin-6-yl)sulfanyl]-1-(4-bromophenyl)ethan-1-one
• Formula: C15 H11 Br N4 O2 S
• Calculated formula: C15 H11 Br N4 O2 S
• SMILES: Brc1ccc(C(=O)CSc2ncnc3n(cnc23)C(=O)C)cc1
• 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: 6.0705 ± 0.0004 Å
• b: 10.0668 ± 0.0007 Å
• c: 24.3492 ± 0.0017 Å
• α: 90°
• β: 96.58 ± 0.002°
• γ: 90°
• Cell volume: 1478.19 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes