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Information card for entry 1506321
Preview
| Coordinates | 1506321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H16 Br F3 O4 |
|---|---|
| Calculated formula | C18 H16 Br F3 O4 |
| SMILES | Brc1ccc(cc1)COc1ccc(cc1)[C@@](O)(C(F)(F)F)C(=O)OCC |
| Title of publication | Catalytic and highly enantioselective Friedel-Crafts alkylation of aromatic ethers with trifluoropyruvate under solvent-free conditions. |
| Authors of publication | Zhao, Jun-Ling; Liu, Li; Sui, Yong; Liu, Yu-Liang; Wang, Dong; Chen, Yong-Jun |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 26 |
| Pages of publication | 6127 - 6130 |
| a | 5.9829 ± 0.0011 Å |
| b | 7.272 ± 0.0014 Å |
| c | 41.691 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1813.9 ± 0.6 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0578 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1723 |
| Weighted residual factors for all reflections included in the refinement | 0.1776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1506321.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. |
1506321.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 {}' |
1506321.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506321.cif |
| 48189 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506321 via cif-deposit CGI script. |
1506321.cif |
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Users of the data should acknowledge the original authors of the
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