Information card for entry 7152836

Structure parameters

• Formula: C13 H17 I N4 O
• Calculated formula: C13 H17 I N4 O
• SMILES: Ic1nc(c2c(n1)ncn2C)OCC1CCCCC1
• Title of publication: Trifluoroethanol solvent facilitates selective N-7 methylation of purines.
• Authors of publication: Lebraud, Honorine; Cano, Celine; Carbain, Benoit; Hardcastle, Ian R.; Harrington, Ross W.; Griffin, Roger J.; Golding, Bernard T.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 1874 - 1878
• a: 20.6041 ± 0.0014 Å
• b: 10.2213 ± 0.0006 Å
• c: 6.8832 ± 0.0005 Å
• α: 90°
• β: 90.37 ± 0.007°
• γ: 90°
• Cell volume: 1449.58 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No