Information card for entry 7226749

Structure parameters

• Chemical name: 3-(2-methoxypyridin-3-yl)-1,1-dimethylurea
• Formula: C9 H13 N3 O2
• Calculated formula: C9 H13 N3 O2
• SMILES: O(c1ncccc1NC(=O)N(C)C)C
• Title of publication: Solvent- and halide-free synthesis of pyridine-2-yl substituted ureas through facile C‒H functionalization of pyridine N-oxides
• Authors of publication: Rassadin, Valentin A.; Zimin, Dmitry P.; Raskil'dina, Gulnara Z.; Ivanov, Alexander Yu.; Boyarskiy, Vadim P.; Zlotskii, Semen S.; Kukushkin, Vadim Yu.
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6630
• a: 7.3261 ± 0.0005 Å
• b: 20.1659 ± 0.0012 Å
• c: 13.1676 ± 0.0008 Å
• α: 90°
• β: 102.555 ± 0.007°
• γ: 90°
• Cell volume: 1898.8 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No