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Information card for entry 7244962
Preview
| Coordinates | 7244962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H13 F3 N2 O S |
|---|---|
| Calculated formula | C19 H13 F3 N2 O S |
| SMILES | S(/C=C/1c2c(N(C(=O)C(F)(F)F)Cc3c1cc(cc3)C)cccc2)C#N |
| Title of publication | Photoinduced cascade cyclization of alkynes with NH4SCN: access to SCN-containing dibenzazepines or dioxodibenzothiazepines |
| Authors of publication | Chen, Shiliu; Yan, Qinqin; Fan, Jie; Gao, Yongjun; Yang, Xiulong; Li, Lijun; Liu, Zhongquan; Li, Zejiang |
| Journal of publication | Green Chemistry |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 12 |
| Pages of publication | 4742 - 4747 |
| a | 8.5655 ± 0.0003 Å |
| b | 25.6875 ± 0.0012 Å |
| c | 7.7171 ± 0.0003 Å |
| α | 90° |
| β | 99.014 ± 0.001° |
| γ | 90° |
| Cell volume | 1677 ± 0.12 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0929 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276630 (current) | 2022-07-06 | cif/ Updating files of 7244962 Original log message: Adding full bibliography for 7244962.cif. |
7244962.cif |
| 275566 | 2022-05-20 | cif/ Adding structures of 7244962 via cif-deposit CGI script. |
7244962.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.