Information card for entry 2312787

Structure parameters

• Chemical name: 8-Ethynyl-2'-deoxyisoguanosine monohydrate
• Formula: C12 H15 N5 O5
• Calculated formula: C12 H15 N5 O5
• SMILES: n1c(=O)[nH]c2n(c(nc2c1N)C#C)[C@@H]1O[C@@H]([C@@H](O)C1)CO.O
• Title of publication: 8-Ethynyl-2'-deoxyisoguanosine with two tautomeric forms in the unit cell: crystal structure, packing and Hirshfeld surface analysis.
• Authors of publication: Kondhare, Dasharath; Budow-Busse, Simone; Daniliuc, Constantin G.; Leonard, Peter
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 230 - 237
• a: 8.62 ± 0.0003 Å
• b: 9.1565 ± 0.0003 Å
• c: 9.6855 ± 0.0003 Å
• α: 70.788 ± 0.001°
• β: 72.942 ± 0.001°
• γ: 86.976 ± 0.001°
• Cell volume: 689.32 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes