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Information card for entry 4035648
Preview
| Coordinates | 4035648.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 N O2 S |
|---|---|
| Calculated formula | C17 H15 N O2 S |
| SMILES | S(=O)(=O)(Nc1c2cccccc2cc1)c1ccc(C)cc1 |
| Title of publication | Catalytic Functionalization of C-H Bonds of Azulene by Carbene/Nitrene Incorporation. |
| Authors of publication | Carreras, Javier; Popowski, Yanay; Caballero, Ana; Amir, Elizabeth; Pérez, Pedro J |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 18 |
| Pages of publication | 11125 - 11132 |
| a | 6.7378 ± 0.0003 Å |
| b | 8.7192 ± 0.0004 Å |
| c | 24.6946 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1450.76 ± 0.12 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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 |
|---|---|---|---|
| 227097 (current) | 2019-11-11 | cif/ Adding structures of 4035648 via cif-deposit CGI script. |
4035648.cif |
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Users of the data should acknowledge the original authors of the
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