Information card for entry 7150908

Structure parameters

• Common name: 6-cyclopropyl-9H-purine
• Chemical name: 6-cyclopropyl-9H-purine
• Formula: C8 H8 N4
• Calculated formula: C8 H8 N4
• SMILES: c1nc(c2c(n1)[nH]cn2)C1CC1
• Title of publication: Synthesis of substituted 6-cyclopropylpurine bases and nucleosides by cross-coupling reactions or cyclopropanations
• Authors of publication: Kuchař, Martin; Pohl, Radek; Klepetářová, Blanka; Votruba, Ivan; Hocek, Michal
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2377 - 2387
• a: 13.6246 ± 0.0003 Å
• b: 7.0143 ± 0.0001 Å
• c: 7.8922 ± 0.0002 Å
• α: 90°
• β: 99.789 ± 0.002°
• γ: 90°
• Cell volume: 743.25 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No