Information card for entry 2223721

Structure parameters

• Chemical name: 9-[4-Hydroxy-3-(hydroxymethyl)butyl]guanine monohydrate
• Formula: C10 H17 N5 O4
• Calculated formula: C10 H17 N5 O4
• SMILES: c1(=O)c2c(n(cn2)CCC(CO)CO)nc([nH]1)N.O
• Title of publication: 9-[4-Hydroxy-3-(hydroxymethyl)butyl]guanine monohydrate
• Authors of publication: Tang, Huang; Cheng, Feng-Jie; Li, Nan; Liu, Yan-Cheng; Chen, Zhen-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2878
• a: 8.202 ± 0.0016 Å
• b: 13.889 ± 0.003 Å
• c: 11.001 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1253.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes