Information card for entry 2216029

Structure parameters

• Chemical name: <i>N</i>-(7-Dimethoxymethyl-4-oxo-3,4-dihydropteridin-2-yl)-2,2-dimethylpropionamide monohydrate
• Formula: C14 H21 N5 O5
• Calculated formula: C14 H21 N5 O5
• SMILES: O.N(c1[nH]c(=O)c2ncc(nc2n1)C(OC)OC)C(=O)C(C)(C)C
• Title of publication: <i>N</i>-(7-Dimethoxymethyl-4-oxo-3,4-dihydropteridin-2-yl)-2,2-dimethylpropionamide monohydrate
• Authors of publication: Hoong-Kun Fun; Shyamaprosad Goswami; Sibaprasad Maity; Annada C. Maity; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4249 - o4250
• a: 11.9683 ± 0.0005 Å
• b: 15.7252 ± 0.0006 Å
• c: 8.9289 ± 0.0003 Å
• α: 90°
• β: 94.998 ± 0.002°
• γ: 90°
• Cell volume: 1674.06 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1206
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes