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Information card for entry 1513950
Preview
| Coordinates | 1513950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H9 F3 N2 O |
|---|---|
| Calculated formula | C11 H9 F3 N2 O |
| SMILES | FC(F)(F)C(=N\O)\c1c2c(n(c1)C)cccc2 |
| Title of publication | A direct copper-promoted three-component entry to trifluoromethylketoximes. |
| Authors of publication | Wang, Shuai; Nie, Jing; Zheng, Yan; Ma, Jun-An |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 6 |
| Pages of publication | 1606 - 1609 |
| a | 7.8552 ± 0.0008 Å |
| b | 5.5784 ± 0.0006 Å |
| c | 24.405 ± 0.003 Å |
| α | 90° |
| β | 93.577 ± 0.002° |
| γ | 90° |
| Cell volume | 1067.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0808 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513950.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. |
1513950.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1513950.cif |
| 107912 | 2014-03-23 | cif/ Adding structures of 1513950 via cif-deposit CGI script. |
1513950.cif |
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Users of the data should acknowledge the original authors of the
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