Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020522
Preview
| Coordinates | 2020522.cif |
|---|---|
| Structure factors | 2020522.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Isopropyl-2,3-dihydro-1<i>H</i>-isoindol-1-one |
|---|---|
| Formula | C11 H13 N O |
| Calculated formula | C11 H13 N O |
| SMILES | c12ccccc1CN(C2=O)C(C)C |
| Title of publication | A study of the planarity of the pyrrolone fragment in 2-isopropyl-2,3-dihydro-1<i>H</i>-isoindol-1-one |
| Authors of publication | Donkeng Dazie, Joel; Liška, Alan; Ludvík, Jiří; Fábry, Jan; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 518 - 524 |
| a | 6.2155 ± 0.0002 Å |
| b | 8.7681 ± 0.0003 Å |
| c | 8.9686 ± 0.0003 Å |
| α | 90° |
| β | 106.14 ± 0.003° |
| γ | 90° |
| Cell volume | 469.51 ± 0.03 Å3 |
| Cell temperature | 121 ± 1 K |
| Ambient diffraction temperature | 121 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.16 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185017 (current) | 2016-08-05 | cif/ Updating files of 2020522 Original log message: Adding full bibliography for 2020522.cif. |
2020522.cif 2020522.hkl |
| 183340 | 2016-06-11 | cif/ hkl/ Adding structures of 2020522 via cif-deposit CGI script. |
2020522.cif 2020522.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.