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Information card for entry 4517515
Preview
| Coordinates | 4517515.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H13 N S |
|---|---|
| Calculated formula | C15 H13 N S |
| SMILES | S(c1c2ccccc2[nH]c1)c1cccc(c1)C |
| Title of publication | Iodine-Catalyzed Synthesis of 3-Arylthioindoles Employing a 1-Aryltriazene/CS2 Combination as a New Sulfenylation Source |
| Authors of publication | Pandey, Anand Kumar; Chand, Shiv; Singh, Rahul; Kumar, Saurabh; Singh, Krishna Nand |
| Journal of publication | ACS Omega |
| Year of publication | 2020 |
| a | 8.7317 ± 0.0006 Å |
| b | 6.1983 ± 0.0004 Å |
| c | 11.9174 ± 0.0007 Å |
| α | 90° |
| β | 110.056 ± 0.002° |
| γ | 90° |
| Cell volume | 605.88 ± 0.07 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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 |
|---|---|---|---|
| 249706 (current) | 2020-03-26 | cif/ Adding structures of 4517515 via cif-deposit CGI script. |
4517515.cif |
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Users of the data should acknowledge the original authors of the
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