Information card for entry 7105525

Structure parameters

• Formula: C8 H7 N5
• Calculated formula: C8 H7 N5
• SMILES: c1nc(c2c(n1)n(cn2)CC#C)N
• 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: 4.232 ± 0.002 Å
• b: 8.03 ± 0.005 Å
• c: 23.829 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 809.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No