Information card for entry 7153567

Structure parameters

• Formula: C7 H5 Br N2 O2
• Calculated formula: C7 H5 Br N2 O2
• SMILES: C(#N)C(=C\N1C(=O)CCC1=O)/Br
• Title of publication: Metal free stereoselective synthesis of functionalized enamides.
• Authors of publication: Lone, Ali Mohd; Bhat, Bilal Ahmad
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 242 - 246
• a: 12.8346 ± 0.0013 Å
• b: 7.4175 ± 0.0009 Å
• c: 17.3968 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1656.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No