Information card for entry 7156609

Structure parameters

• Formula: C15 H10 Br N O3
• Calculated formula: C15 H10 Br N O3
• Title of publication: Synthesis of (Z)-β-halo α,β-unsaturated carbonyl systems via the combination of halotrimethylsilane and tetrafluoroboric acid.
• Authors of publication: da Silva, Vitor A. F.; da Silva, Gustavo P.; Matsuo, Bianca T.; Ali, Akbar; Davis, Rebecca L.; Zukerman-Schpector, Julio; Corrêa, Arlene G; Paixão, Márcio W
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 519 - 526
• a: 11.436 ± 0.0006 Å
• b: 8.3742 ± 0.0004 Å
• c: 14.1928 ± 0.0008 Å
• α: 90°
• β: 94.648 ± 0.002°
• γ: 90°
• Cell volume: 1354.74 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No