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Information card for entry 1515978
Preview
| Coordinates | 1515978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H22 Br N O5 |
|---|---|
| Calculated formula | C18 H22 Br N O5 |
| SMILES | BrC1=C[C@H]2[C@H](CC1=O)CC[C@]1(N(=O)=O)[C@@H]2CC[C@]2([C@]1(O)CCC2=O)C |
| Title of publication | One-pot organocatalytic enantioselective Michael-Michael-aldol-Henry reaction cascade. A facile entry to the steroid system with six contiguous stereogenic centers. |
| Authors of publication | Jhuo, Dai-Huei; Hong, Bor-Cherng; Chang, Chun-Wei; Lee, Gene-Hsiang |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 10 |
| Pages of publication | 2724 - 2727 |
| a | 18.9352 ± 0.0009 Å |
| b | 29.3697 ± 0.0013 Å |
| c | 6.2956 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3501.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| 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. |
1515978.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 {}' |
1515978.cif |
| 115912 | 2014-06-05 | cif/ Updating files of 1515977, 1515978, 1515979 Original log message: Adding full bibliography for 1515977--1515979.cif. |
1515978.cif |
| 112900 | 2014-05-06 | cif/ Adding structures of 1515978 via cif-deposit CGI script. |
1515978.cif |
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