Information card for entry 2015497

Structure parameters

• Common name: 2-methylthio-8-azaxanthine
• Chemical name: 5-Methylsulfanyl-6,7-dihydro-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(8H)-one monohydrate
• Formula: C5 H7 N5 O2 S
• Calculated formula: C5 H7 N5 O2 S
• Title of publication: 5-Methylsulfanyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one (2-methylthio-8-azaxanthine) monohydrate
• Authors of publication: Carmen R. Maldonado; Miguel Quirós; Juan M. Salas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o489 - o491
• a: 17.1216 ± 0.0012 Å
• b: 7.3269 ± 0.0005 Å
• c: 14.3494 ± 0.001 Å
• α: 90°
• β: 113.259 ± 0.001°
• γ: 90°
• Cell volume: 1653.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes