Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7134645
Preview
| Coordinates | 7134645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H17 N O3 S |
|---|---|
| Calculated formula | C21 H17 N O3 S |
| Title of publication | Divergent [3+2] annulations of oxime acetates with thioaurones/aurones leading to benzothiazino-/benzoyl-pyrroles |
| Authors of publication | Reddy, Chada Raji; Enagandhula, Damodar; Ramaraju, Andhavaram; Shivakrishna, Avula; Adepu, Raju |
| Journal of publication | Chemical Communications |
| Year of publication | 2025 |
| Journal volume | 61 |
| Journal issue | 55 |
| Pages of publication | 10162 - 10165 |
| a | 9.7767 ± 0.0007 Å |
| b | 13.9453 ± 0.0008 Å |
| c | 14.5788 ± 0.0009 Å |
| α | 103.754 ± 0.002° |
| β | 99.474 ± 0.002° |
| γ | 108.72 ± 0.002° |
| Cell volume | 1764.7 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.1291 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1399 |
| Weighted residual factors for all reflections included in the refinement | 0.1815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300397 (current) | 2025-07-06 | cif/ Updating files of 7134643, 7134644, 7134645 Original log message: Adding full bibliography for 7134643--7134645.cif. |
7134645.cif |
| 299880 | 2025-05-31 | cif/ Adding structures of 7134643, 7134644, 7134645 via cif-deposit CGI script. |
7134645.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.