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Information card for entry 1566045
Preview
| Coordinates | 1566045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H22 F3 N O2 S |
|---|---|
| Calculated formula | C26 H22 F3 N O2 S |
| SMILES | S(=O)(=O)(N1c2c(C(=CC1(/C=C/c1ccc(c3ccccc3)cc1)C)C)cccc2)C(F)(F)F |
| Title of publication | Rh(III)-Catalyzed [5+1] Annulation of 2-Alkenylanilides and 2-Alkenylphenols with Allenyl Acetates |
| Authors of publication | Volla, Chandra; Singh, Anurag; Shukla, Rahul Kumar |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 7.4436 ± 0.0003 Å |
| b | 16.0587 ± 0.0006 Å |
| c | 38.2012 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4566.4 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| 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 | 0.1039 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1421 |
| Weighted residual factors for all reflections included in the refinement | 0.1966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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 |
|---|---|---|---|
| 275856 (current) | 2022-06-07 | cif/1: Fixing Z values and formulae |
1566045.cif |
| 272139 | 2022-01-20 | cif/ Adding structures of 1566045 via cif-deposit CGI script. |
1566045.cif |
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Users of the data should acknowledge the original authors of the
structural data.