Information card for entry 2311955

Structure parameters

• Chemical name: 2-Benzoyl-3-(2-bromophenyl)acrylonitrile
• Formula: C16 H10 Br N O
• Calculated formula: C16 H10 Br N O
• SMILES: C(#N)C(=C\c1c(Br)cccc1)/C(=O)c1ccccc1
• Title of publication: Design, synthesis and crystallographic study of novel indole-based cyano derivatives as key building blocks for heteropolycyclic compounds of major complexity.
• Authors of publication: García, Andrés C; Abonía, Rodrigo; Jaramillo-Gómez, Luz M; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1040 - 1049
• a: 10.986 ± 0.004 Å
• b: 8.977 ± 0.004 Å
• c: 13.209 ± 0.005 Å
• α: 90°
• β: 97.14 ± 0.017°
• γ: 90°
• Cell volume: 1292.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No