Information card for entry 7150909

Structure parameters

• Common name: 9-Benzyl-6-(2-(diethylcarbamoyl)cyclopropyl)purine
• Chemical name: 9-Benzyl-6-[2-(diethylcarbamoyl)cyclopropyl]purine
• Formula: C20 H23 N5 O
• Calculated formula: C20 H23 N5 O
• SMILES: O=C(N(CC)CC)[C@@H]1[C@@H](c2ncnc3n(cnc23)Cc2ccccc2)C1.O=C(N(CC)CC)[C@H]1[C@H](c2ncnc3n(cnc23)Cc2ccccc2)C1
• 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: 22.2791 ± 0.0002 Å
• b: 16.203 ± 0.0001 Å
• c: 4.98 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1797.72 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections included in the refinement: 0.0328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0836
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No