Information card for entry 2224128

Structure parameters

• Chemical name: 6-Benzylsulfanyl-9<i>H</i>-purine
• Formula: C12 H10 N4 S
• Calculated formula: C12 H10 N4 S
• SMILES: S(c1ncnc2[nH]cnc12)Cc1ccccc1
• Title of publication: 6-Benzylsulfanyl-9<i>H</i>-purine
• Authors of publication: Fatima, Ismat; Munawar, Munawar Ali; Khan, Misbahul Ain; Nadeem, Sohail; Amjad, Rana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o2994
• a: 5.5717 ± 0.0003 Å
• b: 9.4733 ± 0.0004 Å
• c: 22.4656 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1185.79 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes