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Information card for entry 4029890
Preview
| Coordinates | 4029890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H14 N O P S |
|---|---|
| Calculated formula | C19 H14 N O P S |
| SMILES | P(=O)(c1ccccc1)(c1ccccc1)c1sc2c(n1)cccc2 |
| Title of publication | Peroxides as "Switches" of Dialkyl H-Phosphonate: Two Mild and Metal-Free Methods for Preparation of 2-Acylbenzothiazoles and Dialkyl Benzothiazol-2-ylphosphonates. |
| Authors of publication | Chen, Xiao-Lan; Li, Xu; Qu, Ling-Bo; Tang, Yu-Chun; Mai, Wen-Peng; Wei, Dong-Hui; Bi, Wen-Zhu; Duan, Li-Kun; Sun, Kai; Chen, Jian-Yu; Ke, Dian-Dian; Zhao, Yu-Fen |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 17 |
| Pages of publication | 8407 - 8416 |
| a | 8.3733 ± 0.0017 Å |
| b | 10.464 ± 0.002 Å |
| c | 10.507 ± 0.002 Å |
| α | 109.43 ± 0.03° |
| β | 91.99 ± 0.03° |
| γ | 102.81 ± 0.03° |
| Cell volume | 840.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1029 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4029890.cif |
| 174394 | 2016-01-12 | cif/4 Fixing some Z values and formulae |
4029890.cif |
| 124725 | 2014-10-06 | cif/ Updating files of 4029889, 4029890 Original log message: Adding full bibliography for 4029889--4029890.cif. |
4029890.cif |
| 122497 | 2014-08-26 | cif/ Adding structures of 4029890 via cif-deposit CGI script. |
4029890.cif |
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Users of the data should acknowledge the original authors of the
structural data.