Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7157310
Preview
| Coordinates | 7157310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 Br N O2 |
|---|---|
| Calculated formula | C21 H16 Br N O2 |
| Title of publication | Copper-catalysed synthesis of 3-hydroxyisoindolin-1-ones from benzylcyanide 2-iodobenzamides. |
| Authors of publication | Kavala, Veerababurao; Wang, Chen-Yu; Wang, Cheng-Chuan; Patil, Prakash Bhimrao; Fang, ChiaChi; Kuo, Chun-Wei; Yao, Ching-Fa |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 5 |
| Pages of publication | 988 - 998 |
| a | 8.917 ± 0.0009 Å |
| b | 10.2917 ± 0.0009 Å |
| c | 11.1275 ± 0.0008 Å |
| α | 73.236 ± 0.005° |
| β | 67.643 ± 0.005° |
| γ | 65.564 ± 0.006° |
| Cell volume | 849.34 ± 0.14 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| 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. |
7157310.cif |
| 249027 | 2020-03-05 | cif/ Updating files of 7157310, 7157311, 7157312 Original log message: Adding full bibliography for 7157310--7157312.cif. |
7157310.cif |
| 246943 | 2020-01-17 | cif/ Adding structures of 7157310, 7157311, 7157312 via cif-deposit CGI script. |
7157310.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.