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Information card for entry 2311953
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Coordinates | 2311953.cif |
---|---|
Original IUCr paper | HTML |
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 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2311953.html
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