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Information card for entry 1514946
Preview
| Coordinates | 1514946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H27 F3 N2 O4 |
|---|---|
| Calculated formula | C27 H27 F3 N2 O4 |
| SMILES | FC(F)(F)c1cc2N3[C@@H](CC#N)Cc4c([C@@H]3C(c2cc1)(C(=O)OC(C)C)C(=O)OC(C)C)cccc4 |
| Title of publication | Catalytic enantioselective electrocyclic cascades |
| Authors of publication | Maciver, Eleanor E.; Knipe, Peter C.; Cridland, Andrew P.; Thompson, Amber L.; Smith, Martin D. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 537 |
| a | 10.8509 ± 0.0001 Å |
| b | 9.3445 ± 0.0001 Å |
| c | 12.7734 ± 0.0002 Å |
| α | 90° |
| β | 107.297 ± 0.0015° |
| γ | 90° |
| Cell volume | 1236.6 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections | 0.0957 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9957 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1514946.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 {}' |
1514946.cif |
| 110824 | 2014-04-20 | cif/ Adding structures of 1514944, 1514945, 1514946, 1514947 via cif-deposit CGI script. |
1514946.cif |
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Users of the data should acknowledge the original authors of the
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