Information card for entry 7226750

Structure parameters

• Chemical name: 3-(6-bromopyridin-2-yl)-1,1-dimethylurea
• Formula: C8 H10 Br N3 O
• Calculated formula: C8 H10 Br N3 O
• SMILES: Brc1nc(NC(=O)N(C)C)ccc1
• 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: 4.18964 ± 0.00013 Å
• b: 21.1953 ± 0.0008 Å
• c: 10.4364 ± 0.0004 Å
• α: 90°
• β: 95.814 ± 0.003°
• γ: 90°
• Cell volume: 921.99 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No