Information card for entry 2008153

Structure parameters

• Chemical name: 6-chloro-2-(N,N-dimethylaminomethyleneamino)-1-(2,2-pivaloyloxymethyl) pteridin-4-one
• Formula: C15 H19 Cl N6 O3
• Calculated formula: C15 H19 Cl N6 O3
• SMILES: Clc1nc2c(=O)nc(n(c2nc1)COC(=O)C(C)(C)C)/N=C/N(C)C
• Title of publication: A 1-alkylated pteridine, C~15~H~19~ClN~6~O~3~
• Authors of publication: Helliwell, Madeleine; Dinsmore, Andrew; Garner, C. David; Joule, John A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 254 - 256
• a: 11.777 ± 0.0011 Å
• b: 9.3742 ± 0.0005 Å
• c: 17.0675 ± 0.0015 Å
• α: 90°
• β: 106.623 ± 0.007°
• γ: 90°
• Cell volume: 1805.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• 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: 0.114
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes