Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241569
Preview
| Coordinates | 2241569.cif |
|---|---|
| Structure factors | 2241569.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3-Dimethyl-1-(2-phenyl-1<i>H</i>-indol-3-yl)butan-1-one |
|---|---|
| Formula | C20 H21 N O |
| Calculated formula | C20 H21 N O |
| SMILES | c12ccccc1c(c(c1ccccc1)[nH]2)C(=O)CC(C)(C)C |
| Title of publication | Crystal structures of four indole derivatives with a phenyl substituent at the 2-position and a carbonyl group at the 3-position: the <i>C</i>(6) N—H···O chain remains the same, but the weak reinforcing interactions are different |
| 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 | 3 |
| Pages of publication | 363 - 369 |
| a | 23.3305 ± 0.0016 Å |
| b | 23.3305 ± 0.0016 Å |
| c | 15.3681 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7244.3 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241569.cif 2241569.hkl |
| 176803 | 2016-02-21 | cif/ hkl/ Adding structures of 2241567, 2241568, 2241569, 2241570 via cif-deposit CGI script. |
2241569.cif 2241569.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.