Information card for entry 2015035

Structure parameters

• Chemical name: 4-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-6-methylsulfanyl-1H- pyrazolo[3,4-d]pyrimidine
• Formula: C11 H15 N5 O3 S
• Calculated formula: C11 H15 N5 O3 S
• SMILES: n1c(SC)nc2c(c1N)cnn2[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: 8-Aza-7-deaza-2'-deoxy-2-(methylsulfanyl)adenosine
• Authors of publication: Seela, Frank; Jawalekar, Anup M.; Budow, Simone; Eickmeier, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o562 - o564
• a: 9.447 ± 0.0016 Å
• b: 6.6805 ± 0.0009 Å
• c: 10.6102 ± 0.0017 Å
• α: 90°
• β: 98.563 ± 0.009°
• γ: 90°
• Cell volume: 662.15 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes