Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7134538
Preview
| Coordinates | 7134538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Photon |
|---|---|
| Formula | C21 H17 N5 O4 S |
| Calculated formula | C21 H17 N5 O4 S |
| Title of publication | Visible-light triggered Cu-catalyzed C─H bond activation to afford isocoumarin and isoquinolinone scaffolds at room temperature |
| Authors of publication | Sau, Subham; Das, Krishna Mohan; Thakur, Arunabha |
| Journal of publication | Chemical Communications |
| Year of publication | 2025 |
| a | 7.5805 ± 0.0006 Å |
| b | 8.7953 ± 0.0007 Å |
| c | 15.9373 ± 0.0012 Å |
| α | 94.493 ± 0.003° |
| β | 102.417 ± 0.002° |
| γ | 97.971 ± 0.003° |
| Cell volume | 1021.26 ± 0.14 Å3 |
| Cell temperature | 273.15 K |
| Ambient diffraction temperature | 273.15 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 | 0.1775 |
| Residual factor for significantly intense reflections | 0.1231 |
| Weighted residual factors for significantly intense reflections | 0.3678 |
| Weighted residual factors for all reflections included in the refinement | 0.4441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.573 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299601 (current) | 2025-05-10 | cif/ Adding structures of 7134537, 7134538 via cif-deposit CGI script. |
7134538.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.