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Information card for entry 1515045
Preview
| Coordinates | 1515045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H21 Br N2 O4 |
|---|---|
| Calculated formula | C21 H21 Br N2 O4 |
| SMILES | Brc1ccc(cc1)[C@H]1CC=C([C@H](C1(C#N)C#N)C(=O)OC)C(=O)OC(C)(C)C |
| Title of publication | Highly enantioselective [4 + 2] annulations catalyzed by amino acid-based phosphines: Synthesis of functionalized cyclohexenes and 3-spirocyclohexene-2-oxindoles |
| Authors of publication | Zhong, Fangrui; Han, Xiaoyu; Wang, Youqing; Lu, Yixin |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 1231 |
| a | 21.316 ± 0.002 Å |
| b | 6.3205 ± 0.0006 Å |
| c | 17.4926 ± 0.0017 Å |
| α | 90° |
| β | 112.859 ± 0.002° |
| γ | 90° |
| Cell volume | 2171.6 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0884 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1515045.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 {}' |
1515045.cif |
| 110849 | 2014-04-20 | cif/ Adding structures of 1515044, 1515045 via cif-deposit CGI script. |
1515045.cif |
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Users of the data should acknowledge the original authors of the
structural data.