Information card for entry 7117212

Structure parameters

• Formula: C17 H13 N3 O
• Calculated formula: C17 H13 N3 O
• SMILES: n1c(cc(nc1N)c1ccccc1)C(=O)c1ccccc1
• Title of publication: The synthesis of carbonyl 2-amino-pyrimidines via tandem regioselective heterocyclization of 1,3-diynes with guanidine and selective oxidation
• Authors of publication: Liang Zhang; Mingzhu Zhao; Xiaoming Zhao
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9370
• a: 5.212 ± 0.001 Å
• b: 17.471 ± 0.003 Å
• c: 15.196 ± 0.003 Å
• α: 90°
• β: 92.267 ± 0.003°
• γ: 90°
• Cell volume: 1382.6 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No