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Information card for entry 1547629
Preview
| Coordinates | 1547629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H9 F6 N5 O4 S |
|---|---|
| Calculated formula | C16 H9 F6 N5 O4 S |
| SMILES | S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N/N=C/c1ccc(N(=O)=O)cc1N(=O)=O |
| Title of publication | Thiosemicarbazone organocatalysis: tetrahydropyranylation and 2-deoxygalactosylation reactions and kinetics-based mechanistic investigation |
| Authors of publication | Larsen, Dennis; Langhorn, Line M.; Akselsen, Olivia M.; Nielsen, Bjarne E.; Pittelkow, Michael |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 8.8724 ± 0.0004 Å |
| b | 9.8446 ± 0.0005 Å |
| c | 12.3483 ± 0.0006 Å |
| α | 89.81 ± 0.002° |
| β | 71.081 ± 0.002° |
| γ | 68.037 ± 0.002° |
| Cell volume | 937.66 ± 0.08 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0523 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547629.cif |
| 201842 | 2017-10-07 | cif/ Adding structures of 1547627, 1547628, 1547629, 1547630 via cif-deposit CGI script. |
1547629.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.