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Information card for entry 1512335
Preview
| Coordinates | 1512335.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H9 Br F3 N |
|---|---|
| Calculated formula | C13 H9 Br F3 N |
| SMILES | Brc1c2CCCc2nc2c1cc(cc2)C(F)(F)F |
| Title of publication | A Concise Construction of Polycyclic Quinolines via Annulation of ω-Cyano-1-alkynes with Diaryliodonium Salts |
| Authors of publication | Wang, Yong; Chen, Chao; Zhang, Shu; Lou, Zhenbang; Su, Xiang; Wen, Lirong; Li, Ming |
| Journal of publication | Organic Letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 18 |
| Pages of publication | 4794 |
| a | 7.731 ± 0.0015 Å |
| b | 7.195 ± 0.003 Å |
| c | 10.886 ± 0.004 Å |
| α | 90° |
| β | 104.56 ± 0.02° |
| γ | 90° |
| Cell volume | 586.1 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
1512335.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. |
1512335.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 {}' |
1512335.cif |
| 89109 | 2013-10-09 | cif/ Adding structures of 1512335 via cif-deposit CGI script. |
1512335.cif |
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Users of the data should acknowledge the original authors of the
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