Information card for entry 2239457

Structure parameters

• Chemical name: 9-Benzyl-6-benzylsulfanyl-9<i>H</i>-purin-2-amine
• Formula: C19 H17 N5 S
• Calculated formula: C19 H17 N5 S
• SMILES: Nc1nc(SCc2ccccc2)c2c(n1)n(cn2)Cc1ccccc1
• Title of publication: 9-Benzyl-6-benzylsulfanyl-9<i>H</i>-purin-2-amine
• Authors of publication: Hariono, Maywan; Wahab, Habibah A.; Tan, Mei Lan; Rosli, Mohd Mustaqim; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o288
• a: 16.7346 ± 0.0007 Å
• b: 5.5511 ± 0.0003 Å
• c: 20.4817 ± 0.001 Å
• α: 90°
• β: 121.325 ± 0.003°
• γ: 90°
• Cell volume: 1625.31 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes