Information card for entry 2311953

Structure parameters

• Chemical name: (<i>E</i>)-1-(1-Acetyl-1<i>H</i>-indol-3-yl)-3-(2-bromophenyl)-2-cyanoprop-1-en-1-yl acetate
• Formula: C22 H17 Br N2 O3
• Calculated formula: C22 H17 Br N2 O3
• SMILES: C(=C(Cc1c(Br)cccc1)\C#N)(OC(=O)C)\c1cn(c2c1cccc2)C(=O)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: 19.406 ± 0.009 Å
• b: 8.773 ± 0.004 Å
• c: 23.028 ± 0.009 Å
• α: 90°
• β: 103.318 ± 0.015°
• γ: 90°
• Cell volume: 3815 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No