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Information card for entry 1506293
Preview
| Coordinates | 1506293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C9 H10 F3 N O |
|---|---|
| Calculated formula | C9 H10 F3 N O |
| SMILES | O[C@H](C(F)(F)F)[C@H](C)c1ncccc1 |
| Title of publication | Highly enantioselective transfer hydrogenation of fluoroalkyl ketones. |
| Authors of publication | Sterk, Damjan; Stephan, Michel; Mohar, Barbara |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 26 |
| Pages of publication | 5935 - 5938 |
| a | 6.6648 ± 0.0001 Å |
| b | 8.1816 ± 0.0002 Å |
| c | 18.7439 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1022.08 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506293.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506293.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506293.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506293.cif |
| 48161 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506293 via cif-deposit CGI script. |
1506293.cif |
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Users of the data should acknowledge the original authors of the
structural data.