Information card for entry 2022103

Structure parameters

• Chemical name: 7-Iodo-5-aza-7-deazaguanosine
• Formula: C10 H12 I N5 O5
• Calculated formula: C10 H12 I N5 O5
• SMILES: Ic1n2c(nc(nc2=O)N)n(c1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO
• Title of publication: 7-Iodo-5-aza-7-deazaguanine ribonucleoside: crystal structure, physical properties, base-pair stability and functionalization
• Authors of publication: Kondhare, Dasharath; Budow-Busse, Simone; Daniliuc, Constantin; Seela, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 513 - 523
• a: 9.1086 ± 0.0002 Å
• b: 6.3149 ± 0.0002 Å
• c: 11.0428 ± 0.0003 Å
• α: 90°
• β: 95.585 ± 0.001°
• γ: 90°
• Cell volume: 632.17 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes