Information card for entry 4038731
| Formula |
C21 H20 N O4 P S |
| Calculated formula |
C21 H20 N O4 P S |
| SMILES |
S1(=O)(=O)N=P(c2c1cc(cc2)C)(c1ccc(OC)cc1)c1ccc(OC)cc1 |
| Title of publication |
Construction of Benzo-1,2,3-thiazaphosphole Heterocycles by Annulations of ortho-Phosphinoarenesulfonyl Fluorides with Trimethylsilyl Azide |
| Authors of publication |
Luo, Wenjun; Wang, Zhenguo; Cao, Xiaohui; Liang, Dacheng; Wei, Mingjie; Yin, Keshu; Li, Le |
| Journal of publication |
The Journal of Organic Chemistry |
| Year of publication |
2020 |
| a |
11.6904 ± 0.0002 Å |
| b |
14.6998 ± 0.0004 Å |
| c |
11.3235 ± 0.0002 Å |
| α |
90° |
| β |
91.493 ± 0.002° |
| γ |
90° |
| Cell volume |
1945.24 ± 0.07 Å3 |
| Cell temperature |
230 ± 0.1 K |
| Ambient diffraction temperature |
230 ± 0.1 K |
| Number of distinct elements |
6 |
| Space group number |
9 |
| Hermann-Mauguin space group symbol |
C 1 c 1 |
| Hall space group symbol |
C -2yc |
| Residual factor for all reflections |
0.0366 |
| Residual factor for significantly intense reflections |
0.0324 |
| Weighted residual factors for significantly intense reflections |
0.0822 |
| Weighted residual factors for all reflections included in the refinement |
0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.047 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4038731.html
