Information card for entry 7206434

Structure parameters

• Common name: 7-benzyl-6-ethynyl-7H-purine
• Chemical name: 7-benzyl-6-ethynyl-7H-purine
• Formula: C14 H10 N4
• Calculated formula: C14 H10 N4
• SMILES: n1cnc2c(c1C#C)n(cn2)Cc1ccccc1
• Title of publication: Interpretation of substituent effects on (13)C and (15)N NMR chemical shifts in 6-substituted purines.
• Authors of publication: Standara, Stanislav; Bouzková, Kateřina; Straka, Michal; Zacharová, Zuzana; Hocek, Michal; Marek, Jaromír; Marek, Radek
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 35
• Pages of publication: 15854 - 15864
• a: 6.7837 ± 0.0011 Å
• b: 8.7711 ± 0.0012 Å
• c: 10.7042 ± 0.0015 Å
• α: 75.951 ± 0.012°
• β: 71.904 ± 0.013°
• γ: 77.94 ± 0.013°
• Cell volume: 581.1 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No