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Information card for entry 7247337
Preview
| Coordinates | 7247337.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H29 N O3 S |
|---|---|
| Calculated formula | C36 H29 N O3 S |
| SMILES | S(=O)(=O)(n1c2ccccc2c(c1c1ccccc1)/C(=C\c1ccccc1)c1ccc(OC)cc1)c1ccc(cc1)C |
| Title of publication | Green and rapid acid-catalyzed ynamide skeletal rearrangement and stereospecific functionalization with anisole derivatives |
| Authors of publication | Mutra, Mohana Reddy; Chandana, T. L.; Wang, Yun-Jou; Wang, Jeh-Jeng |
| Journal of publication | Green Chemistry |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 20 |
| Pages of publication | 8124 - 8133 |
| a | 8.791 ± 0.0004 Å |
| b | 18.1795 ± 0.001 Å |
| c | 17.9329 ± 0.001 Å |
| α | 90° |
| β | 95.505 ± 0.004° |
| γ | 90° |
| Cell volume | 2852.7 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.122 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.1917 |
| Weighted residual factors for all reflections included in the refinement | 0.2127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287356 (current) | 2023-11-06 | cif/ Updating files of 7247337 Original log message: Adding full bibliography for 7247337.cif. |
7247337.cif |
| 286253 | 2023-09-07 | cif/ Adding structures of 7247337 via cif-deposit CGI script. |
7247337.cif |
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Users of the data should acknowledge the original authors of the
structural data.