Information card for entry 2009727

Structure parameters

• Chemical name: 3-β-D-Ribofuranosyl-6,7-dihydro-9H-thiazolo[3,2-a]purin-9-one
• Formula: C12 H16 N4 O6 S
• Calculated formula: C12 H16 N4 O6 S
• SMILES: S1c2n(c(=O)c3c(n2)n(cn3)[C@H]2[C@H](O)[C@H](O)[C@H](O2)CO)CC1.O
• Title of publication: 3-β-<small>D</small>-Ribofuranosyl-6,7-dihydro-9<i>H</i>-thiazolo[3,2-<i>a</i>]purin-9-one hydrate
• Authors of publication: Liaw, Yen-Chywan; Wang, Andrew H.-J.; Lin, Guo-Sen; Chern, Ji-Wang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 734 - 736
• a: 4.9635 ± 0.0004 Å
• b: 21.935 ± 0.002 Å
• c: 6.7924 ± 0.0005 Å
• α: 90°
• β: 101.096 ± 0.006°
• γ: 90°
• Cell volume: 725.69 ± 0.1 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: 0.0226
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for all reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.0597
• Goodness-of-fit parameter for all reflections: 1.078
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No