Information card for entry 7105526

Structure parameters

• Formula: C8 H8 N6 O3
• Calculated formula: C8 H8 N6 O3
• SMILES: c1nc(c2c3n1C=CC[n+]3cn2)N.N(=O)(=O)[O-]
• Title of publication: Silver-catalyzed intramolecular cyclization of 9-propargyladenine via N3 alkylation
• Authors of publication: Prajapati, Rajneesh Kumar; Kumar, Jitendra; Verma, Sandeep
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 3312 - 3314
• a: 5.536 ± 0.003 Å
• b: 6.938 ± 0.004 Å
• c: 12.729 ± 0.007 Å
• α: 93.04 ± 0.01°
• β: 97.088 ± 0.01°
• γ: 101.559 ± 0.01°
• Cell volume: 473.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No