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Information card for entry 1555136
Preview
| Coordinates | 1555136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H25 N O3 S |
|---|---|
| Calculated formula | C27 H25 N O3 S |
| SMILES | c12ccccc1Nc1c(c3CC(CC(=O)c3c(c1C(=O)OC)c1ccc(C)cc1)(C)C)S2 |
| 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 | 7.8518 ± 0.0006 Å |
| b | 10.3592 ± 0.0007 Å |
| c | 14.2099 ± 0.0011 Å |
| α | 80.043 ± 0.002° |
| β | 83.223 ± 0.002° |
| γ | 82.438 ± 0.002° |
| Cell volume | 1123.12 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0961 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1555136.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.