Information card for entry 2006641

Structure parameters

• Formula: C13 H14 N6 O2
• Calculated formula: C13 H14 N6 O2
• SMILES: O=c1n(c(nc2ncc(nc12)C=O)/N=C/N(C)C)CC=C
• Title of publication: <i>N</i>-3-Allylation of 2-(<i>N</i>,<i>N</i>-Dimethylaminomethyleneamino)-6-formylpteridin-4-one
• Authors of publication: Helliwell, Madeleine; Dinsmore, Andrew; Garner, C. David; Joule, John A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1667 - 1669
• a: 11.056 ± 0.004 Å
• b: 8.34 ± 0.002 Å
• c: 15.5461 ± 0.0012 Å
• α: 90°
• β: 104.829 ± 0.013°
• γ: 90°
• Cell volume: 1385.7 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.2 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 all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.1472
• Weighted residual factors for significantly intense reflections: 0.1276
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No