Information card for entry 7112013

Structure parameters

• Common name: C16 H10 N O2 Br
• Formula: C16 H10 Br N O2
• Calculated formula: C16 H10 Br N O2
• SMILES: Br/C=C(c1ccccc1)\N1C(=O)c2c(C1=O)cccc2
• Title of publication: Alkyne aminohalogenation enabled by DBU-activated N-haloimides: direct synthesis of halogenated enamines
• Authors of publication: Mengru Li; Haiyan Yuan; Baozhong Zhao; Fushun Liang; Jingping Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2360
• a: 7.5646 ± 0.001 Å
• b: 8.0027 ± 0.0011 Å
• c: 12.4858 ± 0.0016 Å
• α: 107.363 ± 0.002°
• β: 94.428 ± 0.002°
• γ: 103.078 ± 0.002°
• Cell volume: 694.13 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No