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Information card for entry 4519004
Preview
| Coordinates | 4519004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 N2 S |
|---|---|
| Calculated formula | C16 H12 N2 S |
| Title of publication | Chemoselective Ullmann Reaction of α-Trisubstituted Thioamides: Synthesis of Novel 2-Iminobenzothiolanes. |
| Authors of publication | Bhattacharya, Anwesha; Thirupathi, Annaram; Natarajan, Pradeep; Peruncheralathan, Saravanan |
| Journal of publication | ACS omega |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 32 |
| Pages of publication | 21169 - 21180 |
| a | 8.1526 ± 0.0002 Å |
| b | 9.0963 ± 0.0002 Å |
| c | 10.4069 ± 0.0002 Å |
| α | 106.308 ± 0.002° |
| β | 104.374 ± 0.002° |
| γ | 103.637 ± 0.002° |
| Cell volume | 677.68 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.1105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0462 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268429 (current) | 2021-09-03 | cif/ Adding structures of 4519004 via cif-deposit CGI script. |
4519004.cif |
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Users of the data should acknowledge the original authors of the
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