Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241654
Preview
| Coordinates | 2241654.cif |
|---|---|
| Structure factors | 2241654.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Methoxyphenyl)-3-(2-nitro-1-phenylethyl)-1<i>H</i>-indole |
|---|---|
| Formula | C23 H20 N2 O3 |
| Calculated formula | C23 H20 N2 O3 |
| SMILES | c12ccccc1c(c(c1ccc(cc1)OC)[nH]2)C(CN(=O)=O)c1ccccc1 |
| Title of publication | Different N—H···π interactions in two indole derivatives |
| Authors of publication | Kerr, Jamie R.; Trembleau, Laurent; Storey, John M. D.; Wardell, James L.; Harrison, William T. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 699 - 703 |
| a | 9.2014 ± 0.0005 Å |
| b | 9.4543 ± 0.0007 Å |
| c | 21.6201 ± 0.0014 Å |
| α | 98.563 ± 0.004° |
| β | 93.416 ± 0.004° |
| γ | 98.354 ± 0.004° |
| Cell volume | 1833.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182294 (current) | 2016-04-28 | cif/ hkl/ Adding structures of 2241653, 2241654 via cif-deposit CGI script. |
2241654.cif 2241654.hkl |
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.