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Information card for entry 7247578
Preview
| Coordinates | 7247578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H10 N2 O2 S2 |
|---|---|
| Calculated formula | C9 H10 N2 O2 S2 |
| SMILES | S=C(Sc1ccc(N(=O)=O)cc1)N(C)C |
| Title of publication | Metal-free, tert-butyl nitrite promoted C(sp2)–S coupling reaction: the synthesis of aryl dithiocarbamates and analysis of antimicrobial activity by ‘in silico’ and ‘in vitro’ methods for drug modification |
| Authors of publication | Pal, Satyajit; Sarkar, Subhankar; Mukherjee, Anindita; Kundu, Anupam; Sen, Animesh; Rath, Jnanendra; Santra, Sougata; Zyryanov, Grigory V.; Majee, Adinath |
| Journal of publication | Green Chemistry |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 23 |
| Pages of publication | 9847 - 9856 |
| a | 7.5418 ± 0.0003 Å |
| b | 11.3152 ± 0.0004 Å |
| c | 12.9845 ± 0.0005 Å |
| α | 90° |
| β | 96.939 ± 0.001° |
| γ | 90° |
| Cell volume | 1099.94 ± 0.07 Å3 |
| Cell temperature | 142 ± 2 K |
| Ambient diffraction temperature | 142 ± 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 | 0.0669 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288822 (current) | 2024-01-06 | cif/ Updating files of 7247578 Original log message: Adding full bibliography for 7247578.cif. |
7247578.cif |
| 287121 | 2023-10-26 | cif/ Adding structures of 7247578 via cif-deposit CGI script. |
7247578.cif |
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Users of the data should acknowledge the original authors of the
structural data.