Information card for entry 8106446

Structure parameters

• Formula: C9 H12 Br N3 O3
• Calculated formula: C9 H12 Br N3 O3
• SMILES: BrC1C(=O)NC(=O)N(C=1)C(=O)N(CC)CC
• Title of publication: Crystal structure of N,N-diethyl-5-bromo-3,4-dihydro-2,4-dioxopyrimidine-1(2H)-carboxamide, C9H12BrN3O3
• Authors of publication: Wu, Guang-Hui; Shi, Xian-Bo; Lian, Yu-Feng; Xiang, Hua-Bin; Xiong, Jing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 99 - 100
• a: 12.0359 ± 0.0015 Å
• b: 5.4815 ± 0.0006 Å
• c: 20.1931 ± 0.0018 Å
• α: 90°
• β: 120.78 ± 0.005°
• γ: 90°
• Cell volume: 1144.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.028
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No