Information card for entry 2003660

Structure parameters

• Chemical name: 2,2-dimethyl-9-phenyl-1,2H-dihydropurine-6-carboxamide
• Formula: C14 H15 N5 O
• Calculated formula: C14 H15 N5 O
• SMILES: NC(=O)C1=c2ncn(c2=NC(N1)(C)C)c1ccccc1
• Title of publication: A Tautomeric Pair of 2,2-Dimethyl-6-carbamoyl-9-phenyldihydropurines
• Authors of publication: Beagley, B.; Booth, B. L.; Eastwood, P. R.; Kieger, S.; Pritchard, R. G.; Alves, M. J.; Carvalho, A.; Proença, M. F. J. R. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1467 - 1470
• a: 12.33 ± 0.03 Å
• b: 8.26 ± 0.04 Å
• c: 14.25 ± 0.03 Å
• α: 90°
• β: 115 ± 0.5°
• γ: 90°
• Cell volume: 1315 ± 9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 1.49
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No