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Information card for entry 7250387
Preview
| Coordinates | 7250387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 N O2 S |
|---|---|
| Calculated formula | C14 H11 N O2 S |
| Title of publication | Synthesis and structure of 7-thiabicyclo[2.2.1]heptenes: functional complementarity of the sulfur atom and the ethenyl fragment |
| Authors of publication | Kutasevich, Alexandra G.; Nikitina, Eugeniya V.; Novoselskaya, Yana S.; Grigoriev, Mikhail S.; Brazhkin, Vadim; Kia, Reza; Zubkov, Fedor Ivanovich; Gomila, Rosa Maria; Frontera, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| a | 17.5842 ± 0.0013 Å |
| b | 17.5842 ± 0.0013 Å |
| c | 9.8889 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2648 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299634 (current) | 2025-05-14 | cif/ Adding structures of 7250385, 7250386, 7250387 via cif-deposit CGI script. |
7250387.cif |
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Users of the data should acknowledge the original authors of the
structural data.