Information card for entry 4033630

Structure parameters

• Formula: C10 H12 I N5 O4
• Calculated formula: C10 H12 I N5 O4
• SMILES: [C@H]1(O[C@@H]([C@H](C1)O)CO)n1c2nc(nc(=O)n2c(I)c1)N
• Title of publication: Nucleobase-Functionalized 5-Aza-7-deazaguanine Ribo- and 2'-Deoxyribonucleosides: Glycosylation, Pd-Assisted Cross-Coupling, and Photophysical Properties.
• Authors of publication: Leonard, Peter; Kondhare, Dasharath; Jentgens, Xenia; Daniliuc, Constantin; Seela, Frank
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13313 - 13328
• a: 4.962 ± 0.0002 Å
• b: 13.1568 ± 0.0006 Å
• c: 10.7648 ± 0.0005 Å
• α: 90°
• β: 96.674 ± 0.001°
• γ: 90°
• Cell volume: 698.01 ± 0.05 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: 0.0202
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No