Information card for entry 7154993

Structure parameters

• Chemical name: amit
• Formula: C15 H15 I N4
• Calculated formula: C15 H15 I N4
• SMILES: Ic1c(c2c3ncn(CCCC)c3ncn2)cccc1
• Title of publication: Cobalt(iii)-catalyzed C-H halogenation of 6-arylpurines: facile entry into arylated, sulfenylated and alkoxylated 6-arylpurines.
• Authors of publication: Pawar, Amit B.; Lade, Dhanaji M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3275 - 3283
• a: 7.5445 ± 0.0007 Å
• b: 14.1434 ± 0.0015 Å
• c: 14.8389 ± 0.0015 Å
• α: 90°
• β: 100.417 ± 0.004°
• γ: 90°
• Cell volume: 1557.3 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No