Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022151
Preview
| Coordinates | 2022151.cif |
|---|---|
| Structure factors | 2022151.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Benzyl-3-hydroxy-3-[2-oxo-2-(pyridin-4-yl)ethyl]indolin-2-one |
|---|---|
| Formula | C22 H18 N2 O3 |
| Calculated formula | C22 H18 N2 O3 |
| SMILES | N1(C(=O)C(O)(c2ccccc12)CC(=O)c1ccncc1)Cc1ccccc1 |
| Title of publication | Synthesis of <i>N</i>-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to <i>N</i>-substituted (<i>E</i>)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products |
| Authors of publication | Becerra, Diana; Castillo, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 433 - 445 |
| a | 7.8838 ± 0.0005 Å |
| b | 10.1766 ± 0.0008 Å |
| c | 11.8719 ± 0.0009 Å |
| α | 87.554 ± 0.003° |
| β | 75.996 ± 0.002° |
| γ | 69.428 ± 0.002° |
| Cell volume | 864.3 ± 0.11 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 | 0.0466 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252950 (current) | 2020-06-06 | cif/ hkl/ Adding structures of 2022149, 2022150, 2022151, 2022152, 2022153, 2022154, 2022155, 2022156, 2022157 via cif-deposit CGI script. |
2022151.cif 2022151.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.