Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555145
Preview
| Coordinates | 1555145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H26 N2 O4 S2 |
|---|---|
| Calculated formula | C31 H26 N2 O4 S2 |
| SMILES | c12ccccc1SCC(=C(\C(=O)OC)c1c(c3CSc4c(cccc4)n3c1c1ccc(C)cc1)C(=O)OC)\N2 |
| Title of publication | Efficient synthesis of novel cyclic fused-phenothiazines via domino cyclization of 2-(benzo[b][1,4]thiazin-3-ylidene)acetate, aromatic aldehydes and cyclic 1,3-diketones |
| Authors of publication | Sun, Jing; Sun, Quan-Shun; Yan, Chao-Guo |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 20 |
| Pages of publication | 3555 |
| a | 8.9049 ± 0.0008 Å |
| b | 14.0612 ± 0.0012 Å |
| c | 22.343 ± 0.002 Å |
| α | 90° |
| β | 93.263 ± 0.003° |
| γ | 90° |
| Cell volume | 2793.1 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2165 |
| Residual factor for significantly intense reflections | 0.093 |
| Weighted residual factors for significantly intense reflections | 0.2271 |
| Weighted residual factors for all reflections included in the refinement | 0.2662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238346 (current) | 2019-11-24 | cif/ Adding structures of 1555136, 1555137, 1555138, 1555139, 1555140, 1555141, 1555142, 1555143, 1555144, 1555145, 1555146, 1555147 via cif-deposit CGI script. |
1555145.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.