Information card for entry 7216893

Structure parameters

• Formula: C14 H14 N6 O
• Calculated formula: C14 H14 N6 O
• SMILES: c1nc2c(ncnc2c(n1C)=N)Nc1ccc(cc1)OC
• Title of publication: Facile synthesis of 6-cyano-9-substituted-9H-purines and their ring expansion to 8-(arylamino)-4-imino-3-methylpyrimidino[5,4-d]pyrimidines
• Authors of publication: Al-Azmi, Amal; Booth, Brian L.; Carpenter, Robert A.; Carvalho, Alice; Marrelec, Elodie; Pritchard, Robin G.; Proença, M. Fernanda J. R. P.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 2532
• a: 30.542 ± 0.009 Å
• b: 12.114 ± 0.002 Å
• c: 7.3571 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2722 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1572
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No