Information card for entry 2311950

Structure parameters

• Chemical name: (<i>E</i>)-3-(2-Bromophenyl)-2-(1-methyl-1<i>H</i>-indole-3-carbonyl)acrylonitrile
• Formula: C19 H13 Br N2 O
• Calculated formula: C19 H13 Br N2 O
• SMILES: N#CC(=C\c1c(Br)cccc1)/C(=O)c1cn(c2c1cccc2)C
• 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: 9.188 ± 0.005 Å
• b: 9.308 ± 0.005 Å
• c: 10.887 ± 0.005 Å
• α: 113.56 ± 0.02°
• β: 90.782 ± 0.018°
• γ: 116.173 ± 0.016°
• Cell volume: 745.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No