Information card for entry 2223066

Structure parameters

• Chemical name: 2-Amino-9-[(1<i>S</i>,3<i>R</i>,4<i>S</i>)-4-hydroxy-3-hydroxymethyl- 2-methylenecyclopentyl]-1,9-dihydro-6<i>H</i>-purin-6-one monohydrate
• Formula: C12 H17 N5 O4
• Calculated formula: C12 H17 N5 O4
• SMILES: C([C@H]1C(=C)[C@H](C[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)O.O
• Title of publication: 2-Amino-9-[(1<i>S</i>,3<i>R</i>,4<i>S</i>)-4-hydroxy-3-hydroxymethyl-2-methylenecyclopentyl]-1,9-dihydro-6<i>H</i>-purin-6-one monohydrate
• Authors of publication: Jiang, Bin; Liu, Zhilu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2232
• a: 6.9986 ± 0.001 Å
• b: 11.6229 ± 0.001 Å
• c: 33.932 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2760.2 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes