Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7156069
Preview
| Coordinates | 7156069.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | isoquinolin-4-yldiphenylmethanol |
|---|---|
| Formula | C22 H17 N O |
| Calculated formula | C22 H17 N O |
| SMILES | OC(c1c2c(cnc1)cccc2)(c1ccccc1)c1ccccc1 |
| Title of publication | Palladium-catalysed stereoselective synthesis of 4-(diarylmethylidene)-3,4-dihydroisoquinolin-1(2H)-ones: expedient access to 4-substituted isoquinolin-1(2H)-ones and isoquinolines. |
| Authors of publication | Mondal, Amrita; Kundu, Priyanka; Jash, Moumita; Chowdhury, Chinmay |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 6 |
| Pages of publication | 963 - 980 |
| a | 10.117 ± 0.003 Å |
| b | 13.923 ± 0.004 Å |
| c | 12.307 ± 0.004 Å |
| α | 90° |
| β | 99.313 ± 0.002° |
| γ | 90° |
| Cell volume | 1710.7 ± 0.9 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7156069.cif |
| 230720 | 2019-11-17 | cif/ Updating files of 7156068, 7156069, 7156070, 7156071 Original log message: Adding full bibliography for 7156068--7156071.cif. |
7156069.cif |
| 205349 | 2018-01-18 | cif/ Adding structures of 7156068, 7156069, 7156070, 7156071 via cif-deposit CGI script. |
7156069.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.