Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311954
Preview
| Coordinates | 2311954.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311954.cif |
| 246184 | 2019-12-26 | cif/ Adding structures of 2311950, 2311951, 2311952, 2311953, 2311954, 2311955 via cif-deposit CGI script. |
2311954.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.