Information card for entry 2311951

Structure parameters

• Chemical name: (2<i>RS</i>)-2-(2-Bromobenzyl)-3-(1-methyl-1<i>H</i>-indol-3-yl)-\ 3-oxopropanenitrile
• Formula: C19 H15 Br N2 O
• Calculated formula: C19 H15 Br N2 O
• SMILES: N#CC(C(=O)c1cn(c2c1cccc2)C)Cc1c(Br)cccc1
• 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: 13.728 ± 0.006 Å
• b: 14.901 ± 0.006 Å
• c: 15.507 ± 0.006 Å
• α: 90°
• β: 92.165 ± 0.019°
• γ: 90°
• Cell volume: 3170 ± 2 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: 0.0612
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No