Information card for entry 2226566

Structure parameters

• Common name: MT-tubercidin.H~2~O
• Chemical name: 7-(5-Methylsulfanyl-β-D-erythrofuranosyl)-7<i>H</i>-\ pyrrolo[2,3-<i>d</i>]pyrimidin-4-amine monohydrate
• Formula: C12 H18 N4 O4 S
• Calculated formula: C12 H18 N4 O4 S
• SMILES: S(C[C@H]1O[C@@H](n2c3ncnc(c3cc2)N)[C@H](O)[C@@H]1O)C.O
• Title of publication: 7-(5-Methylsulfanyl-β-<small>D</small>-erythrofuranosyl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-amine monohydrate (MT-tubercidin·H~2~O)
• Authors of publication: Gainsford, Graeme J.; Fröhlich, Richard F. G.; Evans, Gary B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1688 - o1689
• a: 4.79 ± 0.001 Å
• b: 16.61 ± 0.003 Å
• c: 18.02 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1433.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes