Information card for entry 2311954

Structure parameters

• Chemical name: (<i>E</i>)-1-(1-Benzyl-1<i>H</i>-indol-3-yl)-3-(2-bromophenyl)-2-cyanoprop-1-en-1-yl benzoate
• Formula: C32 H23 Br N2 O2
• Calculated formula: C32 H23 Br N2 O2
• SMILES: C(=C(\Cc1c(Br)cccc1)C#N)(\OC(=O)c1ccccc1)c1cn(c2c1cccc2)Cc1ccccc1
• 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: 14.886 ± 0.004 Å
• b: 8.129 ± 0.003 Å
• c: 21.432 ± 0.006 Å
• α: 90°
• β: 104.638 ± 0.012°
• γ: 90°
• Cell volume: 2509.3 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No